----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 22:46:48]------------------------- 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 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4_2/m (84) Number of symmetry operations in supercell: 64 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.719029940000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.719029940000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.364230510000001 Atomic positions (fractional): *1 P 0.65695774631584 0.05896540119975 0.00000000000000 30.974 2 P 0.34304225368416 0.94103459880025 0.00000000000000 30.974 3 P 0.05896540119975 0.34304225368416 0.50000000000000 30.974 4 P 0.94103459880025 0.65695774631584 0.50000000000000 30.974 *5 S 0.21161760375238 0.30846030159847 0.68321415294143 32.065 6 S 0.69153969840153 0.21161760375238 0.18321415294143 32.065 *7 S 0.15623095426829 0.18050677690144 0.00000000000000 32.065 8 S 0.81949322309856 0.15623095426829 0.50000000000000 32.065 9 S 0.18050677690144 0.84376904573171 0.50000000000000 32.065 10 S 0.84376904573171 0.81949322309856 0.00000000000000 32.065 11 S 0.21161760375238 0.30846030159847 0.31678584705857 32.065 12 S 0.69153969840153 0.21161760375238 0.81678584705857 32.065 13 S 0.30846030159847 0.78838239624762 0.81678584705857 32.065 14 S 0.78838239624762 0.69153969840153 0.31678584705857 32.065 15 S 0.78838239624762 0.69153969840153 0.68321415294143 32.065 16 S 0.30846030159847 0.78838239624762 0.18321415294143 32.065 *17 Zr 0.00000000000000 0.00000000000000 0.75000000000000 91.224 18 Zr 0.00000000000000 0.00000000000000 0.25000000000000 91.224 -------------------------------- unit cell --------------------------------- Lattice vectors: a 6.719029940000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.719029940000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.364230510000001 Atomic positions (fractional): *1 P 0.65695774631584 0.05896540119975 0.00000000000000 30.974 > 1 2 P 0.34304225368416 0.94103459880025 0.00000000000000 30.974 > 2 3 P 0.05896540119975 0.34304225368416 0.50000000000000 30.974 > 3 4 P 0.94103459880025 0.65695774631584 0.50000000000000 30.974 > 4 *5 S 0.21161760375238 0.30846030159847 0.68321415294143 32.065 > 5 6 S 0.69153969840153 0.21161760375238 0.18321415294143 32.065 > 6 *7 S 0.15623095426829 0.18050677690144 0.00000000000000 32.065 > 7 8 S 0.81949322309856 0.15623095426829 0.50000000000000 32.065 > 8 9 S 0.18050677690144 0.84376904573171 0.50000000000000 32.065 > 9 10 S 0.84376904573171 0.81949322309856 0.00000000000000 32.065 > 10 11 S 0.21161760375238 0.30846030159847 0.31678584705857 32.065 > 11 12 S 0.69153969840153 0.21161760375238 0.81678584705857 32.065 > 12 13 S 0.30846030159847 0.78838239624762 0.81678584705857 32.065 > 13 14 S 0.78838239624762 0.69153969840153 0.31678584705857 32.065 > 14 15 S 0.78838239624762 0.69153969840153 0.68321415294143 32.065 > 15 16 S 0.30846030159847 0.78838239624762 0.18321415294143 32.065 > 16 *17 Zr 0.00000000000000 0.00000000000000 0.75000000000000 91.224 > 17 18 Zr 0.00000000000000 0.00000000000000 0.25000000000000 91.224 > 18 -------------------------------- super cell -------------------------------- Lattice vectors: a 13.438059880000001 0.000000000000000 0.000000000000000 b 0.000000000000000 13.438059880000001 0.000000000000000 c 0.000000000000000 0.000000000000000 18.728461020000001 Atomic positions (fractional): *1 P 0.32847887315792 0.02948270059987 0.00000000000000 30.974 > 1 2 P 0.82847887315792 0.02948270059987 0.00000000000000 30.974 > 1 3 P 0.32847887315792 0.52948270059987 0.00000000000000 30.974 > 1 4 P 0.82847887315792 0.52948270059987 0.00000000000000 30.974 > 1 5 P 0.32847887315792 0.02948270059987 0.50000000000000 30.974 > 1 6 P 0.82847887315792 0.02948270059987 0.50000000000000 30.974 > 1 7 P 0.32847887315792 0.52948270059987 0.50000000000000 30.974 > 1 8 P 0.82847887315792 0.52948270059987 0.50000000000000 30.974 > 1 9 P 0.17152112684208 0.47051729940013 0.00000000000000 30.974 > 2 10 P 0.67152112684208 0.47051729940013 0.00000000000000 30.974 > 2 11 P 0.17152112684208 0.97051729940013 0.00000000000000 30.974 > 2 12 P 0.67152112684208 0.97051729940013 0.00000000000000 30.974 > 2 13 P 0.17152112684208 0.47051729940013 0.50000000000000 30.974 > 2 14 P 0.67152112684208 0.47051729940013 0.50000000000000 30.974 > 2 15 P 0.17152112684208 0.97051729940013 0.50000000000000 30.974 > 2 16 P 0.67152112684208 0.97051729940013 0.50000000000000 30.974 > 2 17 P 0.02948270059987 0.17152112684208 0.25000000000000 30.974 > 3 18 P 0.52948270059987 0.17152112684208 0.25000000000000 30.974 > 3 19 P 0.02948270059987 0.67152112684208 0.25000000000000 30.974 > 3 20 P 0.52948270059987 0.67152112684208 0.25000000000000 30.974 > 3 21 P 0.02948270059987 0.17152112684208 0.75000000000000 30.974 > 3 22 P 0.52948270059987 0.17152112684208 0.75000000000000 30.974 > 3 23 P 0.02948270059987 0.67152112684208 0.75000000000000 30.974 > 3 24 P 0.52948270059987 0.67152112684208 0.75000000000000 30.974 > 3 25 P 0.47051729940013 0.32847887315792 0.25000000000000 30.974 > 4 26 P 0.97051729940013 0.32847887315792 0.25000000000000 30.974 > 4 27 P 0.47051729940013 0.82847887315792 0.25000000000000 30.974 > 4 28 P 0.97051729940013 0.82847887315792 0.25000000000000 30.974 > 4 29 P 0.47051729940013 0.32847887315792 0.75000000000000 30.974 > 4 30 P 0.97051729940013 0.32847887315792 0.75000000000000 30.974 > 4 31 P 0.47051729940013 0.82847887315792 0.75000000000000 30.974 > 4 32 P 0.97051729940013 0.82847887315792 0.75000000000000 30.974 > 4 *33 S 0.10580880187619 0.15423015079924 0.34160707647072 32.065 > 5 34 S 0.60580880187619 0.15423015079924 0.34160707647072 32.065 > 5 35 S 0.10580880187619 0.65423015079924 0.34160707647072 32.065 > 5 36 S 0.60580880187619 0.65423015079924 0.34160707647072 32.065 > 5 37 S 0.10580880187619 0.15423015079924 0.84160707647072 32.065 > 5 38 S 0.60580880187619 0.15423015079924 0.84160707647072 32.065 > 5 39 S 0.10580880187619 0.65423015079924 0.84160707647072 32.065 > 5 40 S 0.60580880187619 0.65423015079924 0.84160707647072 32.065 > 5 41 S 0.34576984920076 0.10580880187619 0.09160707647072 32.065 > 6 42 S 0.84576984920076 0.10580880187619 0.09160707647072 32.065 > 6 43 S 0.34576984920076 0.60580880187619 0.09160707647072 32.065 > 6 44 S 0.84576984920076 0.60580880187619 0.09160707647072 32.065 > 6 45 S 0.34576984920076 0.10580880187619 0.59160707647072 32.065 > 6 46 S 0.84576984920076 0.10580880187619 0.59160707647072 32.065 > 6 47 S 0.34576984920076 0.60580880187619 0.59160707647072 32.065 > 6 48 S 0.84576984920076 0.60580880187619 0.59160707647072 32.065 > 6 *49 S 0.07811547713414 0.09025338845072 0.00000000000000 32.065 > 7 50 S 0.57811547713414 0.09025338845072 0.00000000000000 32.065 > 7 51 S 0.07811547713414 0.59025338845072 0.00000000000000 32.065 > 7 52 S 0.57811547713414 0.59025338845072 0.00000000000000 32.065 > 7 53 S 0.07811547713414 0.09025338845072 0.50000000000000 32.065 > 7 54 S 0.57811547713414 0.09025338845072 0.50000000000000 32.065 > 7 55 S 0.07811547713414 0.59025338845072 0.50000000000000 32.065 > 7 56 S 0.57811547713414 0.59025338845072 0.50000000000000 32.065 > 7 57 S 0.40974661154928 0.07811547713414 0.25000000000000 32.065 > 8 58 S 0.90974661154928 0.07811547713414 0.25000000000000 32.065 > 8 59 S 0.40974661154928 0.57811547713414 0.25000000000000 32.065 > 8 60 S 0.90974661154928 0.57811547713414 0.25000000000000 32.065 > 8 61 S 0.40974661154928 0.07811547713414 0.75000000000000 32.065 > 8 62 S 0.90974661154928 0.07811547713414 0.75000000000000 32.065 > 8 63 S 0.40974661154928 0.57811547713414 0.75000000000000 32.065 > 8 64 S 0.90974661154928 0.57811547713414 0.75000000000000 32.065 > 8 65 S 0.09025338845072 0.42188452286586 0.25000000000000 32.065 > 9 66 S 0.59025338845072 0.42188452286586 0.25000000000000 32.065 > 9 67 S 0.09025338845072 0.92188452286586 0.25000000000000 32.065 > 9 68 S 0.59025338845072 0.92188452286586 0.25000000000000 32.065 > 9 69 S 0.09025338845072 0.42188452286586 0.75000000000000 32.065 > 9 70 S 0.59025338845072 0.42188452286586 0.75000000000000 32.065 > 9 71 S 0.09025338845072 0.92188452286586 0.75000000000000 32.065 > 9 72 S 0.59025338845072 0.92188452286586 0.75000000000000 32.065 > 9 73 S 0.42188452286586 0.40974661154928 0.00000000000000 32.065 > 10 74 S 0.92188452286586 0.40974661154928 0.00000000000000 32.065 > 10 75 S 0.42188452286586 0.90974661154928 0.00000000000000 32.065 > 10 76 S 0.92188452286586 0.90974661154928 0.00000000000000 32.065 > 10 77 S 0.42188452286586 0.40974661154928 0.50000000000000 32.065 > 10 78 S 0.92188452286586 0.40974661154928 0.50000000000000 32.065 > 10 79 S 0.42188452286586 0.90974661154928 0.50000000000000 32.065 > 10 80 S 0.92188452286586 0.90974661154928 0.50000000000000 32.065 > 10 81 S 0.10580880187619 0.15423015079924 0.15839292352928 32.065 > 11 82 S 0.60580880187619 0.15423015079924 0.15839292352928 32.065 > 11 83 S 0.10580880187619 0.65423015079924 0.15839292352928 32.065 > 11 84 S 0.60580880187619 0.65423015079924 0.15839292352928 32.065 > 11 85 S 0.10580880187619 0.15423015079924 0.65839292352928 32.065 > 11 86 S 0.60580880187619 0.15423015079924 0.65839292352928 32.065 > 11 87 S 0.10580880187619 0.65423015079924 0.65839292352928 32.065 > 11 88 S 0.60580880187619 0.65423015079924 0.65839292352928 32.065 > 11 89 S 0.34576984920076 0.10580880187619 0.40839292352928 32.065 > 12 90 S 0.84576984920076 0.10580880187619 0.40839292352928 32.065 > 12 91 S 0.34576984920076 0.60580880187619 0.40839292352928 32.065 > 12 92 S 0.84576984920076 0.60580880187619 0.40839292352928 32.065 > 12 93 S 0.34576984920076 0.10580880187619 0.90839292352928 32.065 > 12 94 S 0.84576984920076 0.10580880187619 0.90839292352928 32.065 > 12 95 S 0.34576984920076 0.60580880187619 0.90839292352928 32.065 > 12 96 S 0.84576984920076 0.60580880187619 0.90839292352928 32.065 > 12 97 S 0.15423015079924 0.39419119812381 0.40839292352928 32.065 > 13 98 S 0.65423015079924 0.39419119812381 0.40839292352928 32.065 > 13 99 S 0.15423015079924 0.89419119812381 0.40839292352928 32.065 > 13 100 S 0.65423015079924 0.89419119812381 0.40839292352928 32.065 > 13 101 S 0.15423015079924 0.39419119812381 0.90839292352928 32.065 > 13 102 S 0.65423015079924 0.39419119812381 0.90839292352928 32.065 > 13 103 S 0.15423015079924 0.89419119812381 0.90839292352928 32.065 > 13 104 S 0.65423015079924 0.89419119812381 0.90839292352928 32.065 > 13 105 S 0.39419119812381 0.34576984920076 0.15839292352928 32.065 > 14 106 S 0.89419119812381 0.34576984920076 0.15839292352928 32.065 > 14 107 S 0.39419119812381 0.84576984920076 0.15839292352928 32.065 > 14 108 S 0.89419119812381 0.84576984920076 0.15839292352928 32.065 > 14 109 S 0.39419119812381 0.34576984920076 0.65839292352928 32.065 > 14 110 S 0.89419119812381 0.34576984920076 0.65839292352928 32.065 > 14 111 S 0.39419119812381 0.84576984920076 0.65839292352928 32.065 > 14 112 S 0.89419119812381 0.84576984920076 0.65839292352928 32.065 > 14 113 S 0.39419119812381 0.34576984920076 0.34160707647072 32.065 > 15 114 S 0.89419119812381 0.34576984920076 0.34160707647072 32.065 > 15 115 S 0.39419119812381 0.84576984920076 0.34160707647072 32.065 > 15 116 S 0.89419119812381 0.84576984920076 0.34160707647072 32.065 > 15 117 S 0.39419119812381 0.34576984920076 0.84160707647072 32.065 > 15 118 S 0.89419119812381 0.34576984920076 0.84160707647072 32.065 > 15 119 S 0.39419119812381 0.84576984920076 0.84160707647072 32.065 > 15 120 S 0.89419119812381 0.84576984920076 0.84160707647072 32.065 > 15 121 S 0.15423015079924 0.39419119812381 0.09160707647072 32.065 > 16 122 S 0.65423015079924 0.39419119812381 0.09160707647072 32.065 > 16 123 S 0.15423015079924 0.89419119812381 0.09160707647072 32.065 > 16 124 S 0.65423015079924 0.89419119812381 0.09160707647072 32.065 > 16 125 S 0.15423015079924 0.39419119812381 0.59160707647072 32.065 > 16 126 S 0.65423015079924 0.39419119812381 0.59160707647072 32.065 > 16 127 S 0.15423015079924 0.89419119812381 0.59160707647072 32.065 > 16 128 S 0.65423015079924 0.89419119812381 0.59160707647072 32.065 > 16 *129 Zr 0.00000000000000 0.00000000000000 0.37500000000000 91.224 > 17 130 Zr 0.50000000000000 0.00000000000000 0.37500000000000 91.224 > 17 131 Zr 0.00000000000000 0.50000000000000 0.37500000000000 91.224 > 17 132 Zr 0.50000000000000 0.50000000000000 0.37500000000000 91.224 > 17 133 Zr 0.00000000000000 0.00000000000000 0.87500000000000 91.224 > 17 134 Zr 0.50000000000000 0.00000000000000 0.87500000000000 91.224 > 17 135 Zr 0.00000000000000 0.50000000000000 0.87500000000000 91.224 > 17 136 Zr 0.50000000000000 0.50000000000000 0.87500000000000 91.224 > 17 137 Zr 0.00000000000000 0.00000000000000 0.12500000000000 91.224 > 18 138 Zr 0.50000000000000 0.00000000000000 0.12500000000000 91.224 > 18 139 Zr 0.00000000000000 0.50000000000000 0.12500000000000 91.224 > 18 140 Zr 0.50000000000000 0.50000000000000 0.12500000000000 91.224 > 18 141 Zr 0.00000000000000 0.00000000000000 0.62500000000000 91.224 > 18 142 Zr 0.50000000000000 0.00000000000000 0.62500000000000 91.224 > 18 143 Zr 0.00000000000000 0.50000000000000 0.62500000000000 91.224 > 18 144 Zr 0.50000000000000 0.50000000000000 0.62500000000000 91.224 > 18 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.8115975 -0.0000001 0.0000000 0.0000001 5.8115975 0.0000000 0.0000000 0.0000000 8.4729095 -------------------------- Born effective charges -------------------------- 1 P 2.6398442 0.4257757 0.0000000 -0.0955058 0.7489071 0.0000000 -0.0000000 0.0000000 3.2165668 2 P 2.6398442 0.4257757 0.0000000 -0.0955058 0.7489071 0.0000000 -0.0000000 0.0000000 3.2165668 3 P 0.7489071 0.0955058 0.0000000 -0.4257757 2.6398442 0.0000000 -0.0000000 0.0000000 3.2165668 4 P 0.7489071 0.0955058 0.0000000 -0.4257757 2.6398442 0.0000000 -0.0000000 0.0000000 3.2165668 5 S -0.5543028 -0.1836542 -0.1596704 -0.1373215 -1.9433334 0.8640942 -0.3752597 0.8698477 -1.7551369 6 S -1.9433334 0.1373215 -0.8640942 0.1836542 -0.5543028 -0.1596704 -0.8698477 -0.3752597 -1.7551369 7 S -1.5196057 0.3816801 0.0000000 0.1604277 -0.5049611 0.0000000 -0.0000000 0.0000000 -2.0719486 8 S -0.5049611 -0.1604277 0.0000000 -0.3816801 -1.5196057 0.0000000 -0.0000000 0.0000000 -2.0719486 9 S -0.5049611 -0.1604277 0.0000000 -0.3816801 -1.5196057 0.0000000 -0.0000000 0.0000000 -2.0719486 10 S -1.5196057 0.3816801 0.0000000 0.1604277 -0.5049611 0.0000000 -0.0000000 0.0000000 -2.0719486 11 S -0.5543028 -0.1836542 0.1596704 -0.1373215 -1.9433334 -0.8640942 0.3752597 -0.8698477 -1.7551369 12 S -1.9433334 0.1373215 0.8640942 0.1836542 -0.5543028 0.1596704 0.8698477 0.3752597 -1.7551369 13 S -1.9433334 0.1373215 -0.8640942 0.1836542 -0.5543028 -0.1596704 -0.8698477 -0.3752597 -1.7551369 14 S -0.5543028 -0.1836542 -0.1596704 -0.1373215 -1.9433334 0.8640942 -0.3752597 0.8698477 -1.7551369 15 S -0.5543028 -0.1836542 0.1596704 -0.1373215 -1.9433334 -0.8640942 0.3752597 -0.8698477 -1.7551369 16 S -1.9433334 0.1373215 0.8640942 0.1836542 -0.5543028 0.1596704 0.8698477 0.3752597 -1.7551369 17 Zr 3.6310880 -0.6498684 0.0000000 0.6498684 3.6310880 0.0000000 -0.0000000 0.0000000 4.7313111 18 Zr 3.6310880 -0.6498684 0.0000000 0.6498684 3.6310880 0.0000000 -0.0000000 0.0000000 4.7313111 ---------------------------------------------------------------------------- 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: 12204/12204 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1584 Number of blocks in projector: 1584 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: 576 Use submatrix version of eigh solver. (1) Block: 576 / 576 (2) Block: 250 / 576 (2) 246 eigenvectors found. (2) Block: 500 / 576 (2) 246 eigenvectors found. (2) Block: 576 / 576 (2) 72 eigenvectors found. (2) Complementary block size: 12 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 572 eigenvectors found. (1) Complementary block size: 4 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 2 / 4 --- Block_size: 432 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 358 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 218 Use standard eigh solver. Tree of FC basis block matrices: - (1584, 1563), data: False |-- (218, 214), data: True |-- (358, 352), data: True |-- (432, 425), data: True |-- (576, 572), data: False |-- (576, 572), data: False |-- (576, 8), data: (576, 12) @ (12, 8) |-- (76, 72), data: True |-- (250, 246), data: True |-- (250, 246), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 100 / 320 - Time: 2.846 Solver_block: 200 / 320 - Time: 2.861 Solver_block: 300 / 320 - Time: 2.875 Solver_block: 320 / 320 - Time: 0.666 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 9.291 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 432/432 Permutation basis: 12204/12204 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1584 Number of blocks in projector: 1584 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: 576 Use submatrix version of eigh solver. (1) Block: 576 / 576 (2) Block: 250 / 576 (2) 246 eigenvectors found. (2) Block: 500 / 576 (2) 246 eigenvectors found. (2) Block: 576 / 576 (2) 72 eigenvectors found. (2) Complementary block size: 12 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 572 eigenvectors found. (1) Complementary block size: 4 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 2 / 4 --- Block_size: 432 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 358 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 218 Use standard eigh solver. Tree of FC basis block matrices: - (1584, 1563), data: False |-- (218, 214), data: True |-- (358, 352), data: True |-- (432, 425), data: True |-- (576, 572), data: False |-- (576, 572), data: False |-- (576, 8), data: (576, 12) @ (12, 8) |-- (76, 72), data: True |-- (250, 246), data: True |-- (250, 246), data: True Max drift after symmetrization by symfc projector: 0.00000000 (yy) 0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 22:47:15]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:47:16]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4_2/m (84) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.719029940000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.719029940000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.364230510000001 Atomic positions (fractional): 1 P 0.65695774631584 0.05896540119975 0.00000000000000 30.974 2 P 0.34304225368416 0.94103459880025 0.00000000000000 30.974 3 P 0.05896540119975 0.34304225368416 0.50000000000000 30.974 4 P 0.94103459880025 0.65695774631584 0.50000000000000 30.974 5 S 0.21161760375238 0.30846030159847 0.68321415294143 32.065 6 S 0.69153969840153 0.21161760375238 0.18321415294143 32.065 7 S 0.15623095426829 0.18050677690144 0.00000000000000 32.065 8 S 0.81949322309856 0.15623095426829 0.50000000000000 32.065 9 S 0.18050677690144 0.84376904573171 0.50000000000000 32.065 10 S 0.84376904573171 0.81949322309856 0.00000000000000 32.065 11 S 0.21161760375238 0.30846030159847 0.31678584705857 32.065 12 S 0.69153969840153 0.21161760375238 0.81678584705857 32.065 13 S 0.30846030159847 0.78838239624762 0.81678584705857 32.065 14 S 0.78838239624762 0.69153969840153 0.31678584705857 32.065 15 S 0.78838239624762 0.69153969840153 0.68321415294143 32.065 16 S 0.30846030159847 0.78838239624762 0.18321415294143 32.065 17 Zr 0.00000000000000 0.00000000000000 0.75000000000000 91.224 18 Zr 0.00000000000000 0.00000000000000 0.25000000000000 91.224 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.438059880000001 0.000000000000000 0.000000000000000 b 0.000000000000000 13.438059880000001 0.000000000000000 c 0.000000000000000 0.000000000000000 18.728461020000001 Atomic positions (fractional): 1 P 0.32847887315792 0.02948270059987 0.00000000000000 30.974 > 1 2 P 0.82847887315792 0.02948270059987 0.00000000000000 30.974 > 1 3 P 0.32847887315792 0.52948270059987 0.00000000000000 30.974 > 1 4 P 0.82847887315792 0.52948270059987 0.00000000000000 30.974 > 1 5 P 0.32847887315792 0.02948270059987 0.50000000000000 30.974 > 1 6 P 0.82847887315792 0.02948270059987 0.50000000000000 30.974 > 1 7 P 0.32847887315792 0.52948270059987 0.50000000000000 30.974 > 1 8 P 0.82847887315792 0.52948270059987 0.50000000000000 30.974 > 1 9 P 0.17152112684208 0.47051729940013 0.00000000000000 30.974 > 9 10 P 0.67152112684208 0.47051729940013 0.00000000000000 30.974 > 9 11 P 0.17152112684208 0.97051729940013 0.00000000000000 30.974 > 9 12 P 0.67152112684208 0.97051729940013 0.00000000000000 30.974 > 9 13 P 0.17152112684208 0.47051729940013 0.50000000000000 30.974 > 9 14 P 0.67152112684208 0.47051729940013 0.50000000000000 30.974 > 9 15 P 0.17152112684208 0.97051729940013 0.50000000000000 30.974 > 9 16 P 0.67152112684208 0.97051729940013 0.50000000000000 30.974 > 9 17 P 0.02948270059987 0.17152112684208 0.25000000000000 30.974 > 17 18 P 0.52948270059987 0.17152112684208 0.25000000000000 30.974 > 17 19 P 0.02948270059987 0.67152112684208 0.25000000000000 30.974 > 17 20 P 0.52948270059987 0.67152112684208 0.25000000000000 30.974 > 17 21 P 0.02948270059987 0.17152112684208 0.75000000000000 30.974 > 17 22 P 0.52948270059987 0.17152112684208 0.75000000000000 30.974 > 17 23 P 0.02948270059987 0.67152112684208 0.75000000000000 30.974 > 17 24 P 0.52948270059987 0.67152112684208 0.75000000000000 30.974 > 17 25 P 0.47051729940013 0.32847887315792 0.25000000000000 30.974 > 25 26 P 0.97051729940013 0.32847887315792 0.25000000000000 30.974 > 25 27 P 0.47051729940013 0.82847887315792 0.25000000000000 30.974 > 25 28 P 0.97051729940013 0.82847887315792 0.25000000000000 30.974 > 25 29 P 0.47051729940013 0.32847887315792 0.75000000000000 30.974 > 25 30 P 0.97051729940013 0.32847887315792 0.75000000000000 30.974 > 25 31 P 0.47051729940013 0.82847887315792 0.75000000000000 30.974 > 25 32 P 0.97051729940013 0.82847887315792 0.75000000000000 30.974 > 25 33 S 0.10580880187619 0.15423015079924 0.34160707647072 32.065 > 33 34 S 0.60580880187619 0.15423015079924 0.34160707647072 32.065 > 33 35 S 0.10580880187619 0.65423015079924 0.34160707647072 32.065 > 33 36 S 0.60580880187619 0.65423015079924 0.34160707647072 32.065 > 33 37 S 0.10580880187619 0.15423015079924 0.84160707647072 32.065 > 33 38 S 0.60580880187619 0.15423015079924 0.84160707647072 32.065 > 33 39 S 0.10580880187619 0.65423015079924 0.84160707647072 32.065 > 33 40 S 0.60580880187619 0.65423015079924 0.84160707647072 32.065 > 33 41 S 0.34576984920076 0.10580880187619 0.09160707647072 32.065 > 41 42 S 0.84576984920076 0.10580880187619 0.09160707647072 32.065 > 41 43 S 0.34576984920076 0.60580880187619 0.09160707647072 32.065 > 41 44 S 0.84576984920076 0.60580880187619 0.09160707647072 32.065 > 41 45 S 0.34576984920076 0.10580880187619 0.59160707647072 32.065 > 41 46 S 0.84576984920076 0.10580880187619 0.59160707647072 32.065 > 41 47 S 0.34576984920076 0.60580880187619 0.59160707647072 32.065 > 41 48 S 0.84576984920076 0.60580880187619 0.59160707647072 32.065 > 41 49 S 0.07811547713414 0.09025338845072 0.00000000000000 32.065 > 49 50 S 0.57811547713414 0.09025338845072 0.00000000000000 32.065 > 49 51 S 0.07811547713414 0.59025338845072 0.00000000000000 32.065 > 49 52 S 0.57811547713414 0.59025338845072 0.00000000000000 32.065 > 49 53 S 0.07811547713414 0.09025338845072 0.50000000000000 32.065 > 49 54 S 0.57811547713414 0.09025338845072 0.50000000000000 32.065 > 49 55 S 0.07811547713414 0.59025338845072 0.50000000000000 32.065 > 49 56 S 0.57811547713414 0.59025338845072 0.50000000000000 32.065 > 49 57 S 0.40974661154928 0.07811547713414 0.25000000000000 32.065 > 57 58 S 0.90974661154928 0.07811547713414 0.25000000000000 32.065 > 57 59 S 0.40974661154928 0.57811547713414 0.25000000000000 32.065 > 57 60 S 0.90974661154928 0.57811547713414 0.25000000000000 32.065 > 57 61 S 0.40974661154928 0.07811547713414 0.75000000000000 32.065 > 57 62 S 0.90974661154928 0.07811547713414 0.75000000000000 32.065 > 57 63 S 0.40974661154928 0.57811547713414 0.75000000000000 32.065 > 57 64 S 0.90974661154928 0.57811547713414 0.75000000000000 32.065 > 57 65 S 0.09025338845072 0.42188452286586 0.25000000000000 32.065 > 65 66 S 0.59025338845072 0.42188452286586 0.25000000000000 32.065 > 65 67 S 0.09025338845072 0.92188452286586 0.25000000000000 32.065 > 65 68 S 0.59025338845072 0.92188452286586 0.25000000000000 32.065 > 65 69 S 0.09025338845072 0.42188452286586 0.75000000000000 32.065 > 65 70 S 0.59025338845072 0.42188452286586 0.75000000000000 32.065 > 65 71 S 0.09025338845072 0.92188452286586 0.75000000000000 32.065 > 65 72 S 0.59025338845072 0.92188452286586 0.75000000000000 32.065 > 65 73 S 0.42188452286586 0.40974661154928 0.00000000000000 32.065 > 73 74 S 0.92188452286586 0.40974661154928 0.00000000000000 32.065 > 73 75 S 0.42188452286586 0.90974661154928 0.00000000000000 32.065 > 73 76 S 0.92188452286586 0.90974661154928 0.00000000000000 32.065 > 73 77 S 0.42188452286586 0.40974661154928 0.50000000000000 32.065 > 73 78 S 0.92188452286586 0.40974661154928 0.50000000000000 32.065 > 73 79 S 0.42188452286586 0.90974661154928 0.50000000000000 32.065 > 73 80 S 0.92188452286586 0.90974661154928 0.50000000000000 32.065 > 73 81 S 0.10580880187619 0.15423015079924 0.15839292352928 32.065 > 81 82 S 0.60580880187619 0.15423015079924 0.15839292352928 32.065 > 81 83 S 0.10580880187619 0.65423015079924 0.15839292352928 32.065 > 81 84 S 0.60580880187619 0.65423015079924 0.15839292352928 32.065 > 81 85 S 0.10580880187619 0.15423015079924 0.65839292352928 32.065 > 81 86 S 0.60580880187619 0.15423015079924 0.65839292352928 32.065 > 81 87 S 0.10580880187619 0.65423015079924 0.65839292352928 32.065 > 81 88 S 0.60580880187619 0.65423015079924 0.65839292352928 32.065 > 81 89 S 0.34576984920076 0.10580880187619 0.40839292352928 32.065 > 89 90 S 0.84576984920076 0.10580880187619 0.40839292352928 32.065 > 89 91 S 0.34576984920076 0.60580880187619 0.40839292352928 32.065 > 89 92 S 0.84576984920076 0.60580880187619 0.40839292352928 32.065 > 89 93 S 0.34576984920076 0.10580880187619 0.90839292352928 32.065 > 89 94 S 0.84576984920076 0.10580880187619 0.90839292352928 32.065 > 89 95 S 0.34576984920076 0.60580880187619 0.90839292352928 32.065 > 89 96 S 0.84576984920076 0.60580880187619 0.90839292352928 32.065 > 89 97 S 0.15423015079924 0.39419119812381 0.40839292352928 32.065 > 97 98 S 0.65423015079924 0.39419119812381 0.40839292352928 32.065 > 97 99 S 0.15423015079924 0.89419119812381 0.40839292352928 32.065 > 97 100 S 0.65423015079924 0.89419119812381 0.40839292352928 32.065 > 97 101 S 0.15423015079924 0.39419119812381 0.90839292352928 32.065 > 97 102 S 0.65423015079924 0.39419119812381 0.90839292352928 32.065 > 97 103 S 0.15423015079924 0.89419119812381 0.90839292352928 32.065 > 97 104 S 0.65423015079924 0.89419119812381 0.90839292352928 32.065 > 97 105 S 0.39419119812381 0.34576984920076 0.15839292352928 32.065 > 105 106 S 0.89419119812381 0.34576984920076 0.15839292352928 32.065 > 105 107 S 0.39419119812381 0.84576984920076 0.15839292352928 32.065 > 105 108 S 0.89419119812381 0.84576984920076 0.15839292352928 32.065 > 105 109 S 0.39419119812381 0.34576984920076 0.65839292352928 32.065 > 105 110 S 0.89419119812381 0.34576984920076 0.65839292352928 32.065 > 105 111 S 0.39419119812381 0.84576984920076 0.65839292352928 32.065 > 105 112 S 0.89419119812381 0.84576984920076 0.65839292352928 32.065 > 105 113 S 0.39419119812381 0.34576984920076 0.34160707647072 32.065 > 113 114 S 0.89419119812381 0.34576984920076 0.34160707647072 32.065 > 113 115 S 0.39419119812381 0.84576984920076 0.34160707647072 32.065 > 113 116 S 0.89419119812381 0.84576984920076 0.34160707647072 32.065 > 113 117 S 0.39419119812381 0.34576984920076 0.84160707647072 32.065 > 113 118 S 0.89419119812381 0.34576984920076 0.84160707647072 32.065 > 113 119 S 0.39419119812381 0.84576984920076 0.84160707647072 32.065 > 113 120 S 0.89419119812381 0.84576984920076 0.84160707647072 32.065 > 113 121 S 0.15423015079924 0.39419119812381 0.09160707647072 32.065 > 121 122 S 0.65423015079924 0.39419119812381 0.09160707647072 32.065 > 121 123 S 0.15423015079924 0.89419119812381 0.09160707647072 32.065 > 121 124 S 0.65423015079924 0.89419119812381 0.09160707647072 32.065 > 121 125 S 0.15423015079924 0.39419119812381 0.59160707647072 32.065 > 121 126 S 0.65423015079924 0.39419119812381 0.59160707647072 32.065 > 121 127 S 0.15423015079924 0.89419119812381 0.59160707647072 32.065 > 121 128 S 0.65423015079924 0.89419119812381 0.59160707647072 32.065 > 121 129 Zr 0.00000000000000 0.00000000000000 0.37500000000000 91.224 > 129 130 Zr 0.50000000000000 0.00000000000000 0.37500000000000 91.224 > 129 131 Zr 0.00000000000000 0.50000000000000 0.37500000000000 91.224 > 129 132 Zr 0.50000000000000 0.50000000000000 0.37500000000000 91.224 > 129 133 Zr 0.00000000000000 0.00000000000000 0.87500000000000 91.224 > 129 134 Zr 0.50000000000000 0.00000000000000 0.87500000000000 91.224 > 129 135 Zr 0.00000000000000 0.50000000000000 0.87500000000000 91.224 > 129 136 Zr 0.50000000000000 0.50000000000000 0.87500000000000 91.224 > 129 137 Zr 0.00000000000000 0.00000000000000 0.12500000000000 91.224 > 137 138 Zr 0.50000000000000 0.00000000000000 0.12500000000000 91.224 > 137 139 Zr 0.00000000000000 0.50000000000000 0.12500000000000 91.224 > 137 140 Zr 0.50000000000000 0.50000000000000 0.12500000000000 91.224 > 137 141 Zr 0.00000000000000 0.00000000000000 0.62500000000000 91.224 > 137 142 Zr 0.50000000000000 0.00000000000000 0.62500000000000 91.224 > 137 143 Zr 0.00000000000000 0.50000000000000 0.62500000000000 91.224 > 137 144 Zr 0.50000000000000 0.50000000000000 0.62500000000000 91.224 > 137 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.8115975 -0.0000001 0.0000000 0.0000001 5.8115975 0.0000000 0.0000000 0.0000000 8.4729095 -------------------------- Born effective charges -------------------------- 1 P 2.6398442 0.4257757 0.0000000 -0.0955058 0.7489071 0.0000000 -0.0000000 0.0000000 3.2165668 2 P 2.6398442 0.4257757 0.0000000 -0.0955058 0.7489071 0.0000000 -0.0000000 0.0000000 3.2165668 3 P 0.7489071 0.0955058 0.0000000 -0.4257757 2.6398442 0.0000000 -0.0000000 0.0000000 3.2165668 4 P 0.7489071 0.0955058 0.0000000 -0.4257757 2.6398442 0.0000000 -0.0000000 0.0000000 3.2165668 5 S -0.5543028 -0.1836542 -0.1596704 -0.1373215 -1.9433334 0.8640942 -0.3752597 0.8698477 -1.7551369 6 S -1.9433334 0.1373215 -0.8640942 0.1836542 -0.5543028 -0.1596704 -0.8698477 -0.3752597 -1.7551369 7 S -1.5196057 0.3816801 0.0000000 0.1604277 -0.5049611 0.0000000 -0.0000000 0.0000000 -2.0719486 8 S -0.5049611 -0.1604277 0.0000000 -0.3816801 -1.5196057 0.0000000 -0.0000000 0.0000000 -2.0719486 9 S -0.5049611 -0.1604277 0.0000000 -0.3816801 -1.5196057 0.0000000 -0.0000000 0.0000000 -2.0719486 10 S -1.5196057 0.3816801 0.0000000 0.1604277 -0.5049611 0.0000000 -0.0000000 0.0000000 -2.0719486 11 S -0.5543028 -0.1836542 0.1596704 -0.1373215 -1.9433334 -0.8640942 0.3752597 -0.8698477 -1.7551369 12 S -1.9433334 0.1373215 0.8640942 0.1836542 -0.5543028 0.1596704 0.8698477 0.3752597 -1.7551369 13 S -1.9433334 0.1373215 -0.8640942 0.1836542 -0.5543028 -0.1596704 -0.8698477 -0.3752597 -1.7551369 14 S -0.5543028 -0.1836542 -0.1596704 -0.1373215 -1.9433334 0.8640942 -0.3752597 0.8698477 -1.7551369 15 S -0.5543028 -0.1836542 0.1596704 -0.1373215 -1.9433334 -0.8640942 0.3752597 -0.8698477 -1.7551369 16 S -1.9433334 0.1373215 0.8640942 0.1836542 -0.5543028 0.1596704 0.8698477 0.3752597 -1.7551369 17 Zr 3.6310880 -0.6498684 0.0000000 0.6498684 3.6310880 0.0000000 -0.0000000 0.0000000 4.7313111 18 Zr 3.6310880 -0.6498684 0.0000000 0.6498684 3.6310880 0.0000000 -0.0000000 0.0000000 4.7313111 ---------------------------------------------------------------------------- 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[ 129, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 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: -0.00000007 (xyx) -0.00000007 (xyx) -0.00000007 (xxy) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000002 (xy) 0.00000002 (xy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 22:47:38]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:47:38]------------------------- 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 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4_2/m (84) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.719029940000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.719029940000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.364230510000001 Atomic positions (fractional): 1 P 0.65695774631584 0.05896540119975 0.00000000000000 30.974 2 P 0.34304225368416 0.94103459880025 0.00000000000000 30.974 3 P 0.05896540119975 0.34304225368416 0.50000000000000 30.974 4 P 0.94103459880025 0.65695774631584 0.50000000000000 30.974 5 S 0.21161760375238 0.30846030159847 0.68321415294143 32.065 6 S 0.69153969840153 0.21161760375238 0.18321415294143 32.065 7 S 0.15623095426829 0.18050677690144 0.00000000000000 32.065 8 S 0.81949322309856 0.15623095426829 0.50000000000000 32.065 9 S 0.18050677690144 0.84376904573171 0.50000000000000 32.065 10 S 0.84376904573171 0.81949322309856 0.00000000000000 32.065 11 S 0.21161760375238 0.30846030159847 0.31678584705857 32.065 12 S 0.69153969840153 0.21161760375238 0.81678584705857 32.065 13 S 0.30846030159847 0.78838239624762 0.81678584705857 32.065 14 S 0.78838239624762 0.69153969840153 0.31678584705857 32.065 15 S 0.78838239624762 0.69153969840153 0.68321415294143 32.065 16 S 0.30846030159847 0.78838239624762 0.18321415294143 32.065 17 Zr 0.00000000000000 0.00000000000000 0.75000000000000 91.224 18 Zr 0.00000000000000 0.00000000000000 0.25000000000000 91.224 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.438059880000001 0.000000000000000 0.000000000000000 b 0.000000000000000 13.438059880000001 0.000000000000000 c 0.000000000000000 0.000000000000000 18.728461020000001 Atomic positions (fractional): 1 P 0.32847887315792 0.02948270059987 0.00000000000000 30.974 > 1 2 P 0.82847887315792 0.02948270059987 0.00000000000000 30.974 > 1 3 P 0.32847887315792 0.52948270059987 0.00000000000000 30.974 > 1 4 P 0.82847887315792 0.52948270059987 0.00000000000000 30.974 > 1 5 P 0.32847887315792 0.02948270059987 0.50000000000000 30.974 > 1 6 P 0.82847887315792 0.02948270059987 0.50000000000000 30.974 > 1 7 P 0.32847887315792 0.52948270059987 0.50000000000000 30.974 > 1 8 P 0.82847887315792 0.52948270059987 0.50000000000000 30.974 > 1 9 P 0.17152112684208 0.47051729940013 0.00000000000000 30.974 > 9 10 P 0.67152112684208 0.47051729940013 0.00000000000000 30.974 > 9 11 P 0.17152112684208 0.97051729940013 0.00000000000000 30.974 > 9 12 P 0.67152112684208 0.97051729940013 0.00000000000000 30.974 > 9 13 P 0.17152112684208 0.47051729940013 0.50000000000000 30.974 > 9 14 P 0.67152112684208 0.47051729940013 0.50000000000000 30.974 > 9 15 P 0.17152112684208 0.97051729940013 0.50000000000000 30.974 > 9 16 P 0.67152112684208 0.97051729940013 0.50000000000000 30.974 > 9 17 P 0.02948270059987 0.17152112684208 0.25000000000000 30.974 > 17 18 P 0.52948270059987 0.17152112684208 0.25000000000000 30.974 > 17 19 P 0.02948270059987 0.67152112684208 0.25000000000000 30.974 > 17 20 P 0.52948270059987 0.67152112684208 0.25000000000000 30.974 > 17 21 P 0.02948270059987 0.17152112684208 0.75000000000000 30.974 > 17 22 P 0.52948270059987 0.17152112684208 0.75000000000000 30.974 > 17 23 P 0.02948270059987 0.67152112684208 0.75000000000000 30.974 > 17 24 P 0.52948270059987 0.67152112684208 0.75000000000000 30.974 > 17 25 P 0.47051729940013 0.32847887315792 0.25000000000000 30.974 > 25 26 P 0.97051729940013 0.32847887315792 0.25000000000000 30.974 > 25 27 P 0.47051729940013 0.82847887315792 0.25000000000000 30.974 > 25 28 P 0.97051729940013 0.82847887315792 0.25000000000000 30.974 > 25 29 P 0.47051729940013 0.32847887315792 0.75000000000000 30.974 > 25 30 P 0.97051729940013 0.32847887315792 0.75000000000000 30.974 > 25 31 P 0.47051729940013 0.82847887315792 0.75000000000000 30.974 > 25 32 P 0.97051729940013 0.82847887315792 0.75000000000000 30.974 > 25 33 S 0.10580880187619 0.15423015079924 0.34160707647072 32.065 > 33 34 S 0.60580880187619 0.15423015079924 0.34160707647072 32.065 > 33 35 S 0.10580880187619 0.65423015079924 0.34160707647072 32.065 > 33 36 S 0.60580880187619 0.65423015079924 0.34160707647072 32.065 > 33 37 S 0.10580880187619 0.15423015079924 0.84160707647072 32.065 > 33 38 S 0.60580880187619 0.15423015079924 0.84160707647072 32.065 > 33 39 S 0.10580880187619 0.65423015079924 0.84160707647072 32.065 > 33 40 S 0.60580880187619 0.65423015079924 0.84160707647072 32.065 > 33 41 S 0.34576984920076 0.10580880187619 0.09160707647072 32.065 > 41 42 S 0.84576984920076 0.10580880187619 0.09160707647072 32.065 > 41 43 S 0.34576984920076 0.60580880187619 0.09160707647072 32.065 > 41 44 S 0.84576984920076 0.60580880187619 0.09160707647072 32.065 > 41 45 S 0.34576984920076 0.10580880187619 0.59160707647072 32.065 > 41 46 S 0.84576984920076 0.10580880187619 0.59160707647072 32.065 > 41 47 S 0.34576984920076 0.60580880187619 0.59160707647072 32.065 > 41 48 S 0.84576984920076 0.60580880187619 0.59160707647072 32.065 > 41 49 S 0.07811547713414 0.09025338845072 0.00000000000000 32.065 > 49 50 S 0.57811547713414 0.09025338845072 0.00000000000000 32.065 > 49 51 S 0.07811547713414 0.59025338845072 0.00000000000000 32.065 > 49 52 S 0.57811547713414 0.59025338845072 0.00000000000000 32.065 > 49 53 S 0.07811547713414 0.09025338845072 0.50000000000000 32.065 > 49 54 S 0.57811547713414 0.09025338845072 0.50000000000000 32.065 > 49 55 S 0.07811547713414 0.59025338845072 0.50000000000000 32.065 > 49 56 S 0.57811547713414 0.59025338845072 0.50000000000000 32.065 > 49 57 S 0.40974661154928 0.07811547713414 0.25000000000000 32.065 > 57 58 S 0.90974661154928 0.07811547713414 0.25000000000000 32.065 > 57 59 S 0.40974661154928 0.57811547713414 0.25000000000000 32.065 > 57 60 S 0.90974661154928 0.57811547713414 0.25000000000000 32.065 > 57 61 S 0.40974661154928 0.07811547713414 0.75000000000000 32.065 > 57 62 S 0.90974661154928 0.07811547713414 0.75000000000000 32.065 > 57 63 S 0.40974661154928 0.57811547713414 0.75000000000000 32.065 > 57 64 S 0.90974661154928 0.57811547713414 0.75000000000000 32.065 > 57 65 S 0.09025338845072 0.42188452286586 0.25000000000000 32.065 > 65 66 S 0.59025338845072 0.42188452286586 0.25000000000000 32.065 > 65 67 S 0.09025338845072 0.92188452286586 0.25000000000000 32.065 > 65 68 S 0.59025338845072 0.92188452286586 0.25000000000000 32.065 > 65 69 S 0.09025338845072 0.42188452286586 0.75000000000000 32.065 > 65 70 S 0.59025338845072 0.42188452286586 0.75000000000000 32.065 > 65 71 S 0.09025338845072 0.92188452286586 0.75000000000000 32.065 > 65 72 S 0.59025338845072 0.92188452286586 0.75000000000000 32.065 > 65 73 S 0.42188452286586 0.40974661154928 0.00000000000000 32.065 > 73 74 S 0.92188452286586 0.40974661154928 0.00000000000000 32.065 > 73 75 S 0.42188452286586 0.90974661154928 0.00000000000000 32.065 > 73 76 S 0.92188452286586 0.90974661154928 0.00000000000000 32.065 > 73 77 S 0.42188452286586 0.40974661154928 0.50000000000000 32.065 > 73 78 S 0.92188452286586 0.40974661154928 0.50000000000000 32.065 > 73 79 S 0.42188452286586 0.90974661154928 0.50000000000000 32.065 > 73 80 S 0.92188452286586 0.90974661154928 0.50000000000000 32.065 > 73 81 S 0.10580880187619 0.15423015079924 0.15839292352928 32.065 > 81 82 S 0.60580880187619 0.15423015079924 0.15839292352928 32.065 > 81 83 S 0.10580880187619 0.65423015079924 0.15839292352928 32.065 > 81 84 S 0.60580880187619 0.65423015079924 0.15839292352928 32.065 > 81 85 S 0.10580880187619 0.15423015079924 0.65839292352928 32.065 > 81 86 S 0.60580880187619 0.15423015079924 0.65839292352928 32.065 > 81 87 S 0.10580880187619 0.65423015079924 0.65839292352928 32.065 > 81 88 S 0.60580880187619 0.65423015079924 0.65839292352928 32.065 > 81 89 S 0.34576984920076 0.10580880187619 0.40839292352928 32.065 > 89 90 S 0.84576984920076 0.10580880187619 0.40839292352928 32.065 > 89 91 S 0.34576984920076 0.60580880187619 0.40839292352928 32.065 > 89 92 S 0.84576984920076 0.60580880187619 0.40839292352928 32.065 > 89 93 S 0.34576984920076 0.10580880187619 0.90839292352928 32.065 > 89 94 S 0.84576984920076 0.10580880187619 0.90839292352928 32.065 > 89 95 S 0.34576984920076 0.60580880187619 0.90839292352928 32.065 > 89 96 S 0.84576984920076 0.60580880187619 0.90839292352928 32.065 > 89 97 S 0.15423015079924 0.39419119812381 0.40839292352928 32.065 > 97 98 S 0.65423015079924 0.39419119812381 0.40839292352928 32.065 > 97 99 S 0.15423015079924 0.89419119812381 0.40839292352928 32.065 > 97 100 S 0.65423015079924 0.89419119812381 0.40839292352928 32.065 > 97 101 S 0.15423015079924 0.39419119812381 0.90839292352928 32.065 > 97 102 S 0.65423015079924 0.39419119812381 0.90839292352928 32.065 > 97 103 S 0.15423015079924 0.89419119812381 0.90839292352928 32.065 > 97 104 S 0.65423015079924 0.89419119812381 0.90839292352928 32.065 > 97 105 S 0.39419119812381 0.34576984920076 0.15839292352928 32.065 > 105 106 S 0.89419119812381 0.34576984920076 0.15839292352928 32.065 > 105 107 S 0.39419119812381 0.84576984920076 0.15839292352928 32.065 > 105 108 S 0.89419119812381 0.84576984920076 0.15839292352928 32.065 > 105 109 S 0.39419119812381 0.34576984920076 0.65839292352928 32.065 > 105 110 S 0.89419119812381 0.34576984920076 0.65839292352928 32.065 > 105 111 S 0.39419119812381 0.84576984920076 0.65839292352928 32.065 > 105 112 S 0.89419119812381 0.84576984920076 0.65839292352928 32.065 > 105 113 S 0.39419119812381 0.34576984920076 0.34160707647072 32.065 > 113 114 S 0.89419119812381 0.34576984920076 0.34160707647072 32.065 > 113 115 S 0.39419119812381 0.84576984920076 0.34160707647072 32.065 > 113 116 S 0.89419119812381 0.84576984920076 0.34160707647072 32.065 > 113 117 S 0.39419119812381 0.34576984920076 0.84160707647072 32.065 > 113 118 S 0.89419119812381 0.34576984920076 0.84160707647072 32.065 > 113 119 S 0.39419119812381 0.84576984920076 0.84160707647072 32.065 > 113 120 S 0.89419119812381 0.84576984920076 0.84160707647072 32.065 > 113 121 S 0.15423015079924 0.39419119812381 0.09160707647072 32.065 > 121 122 S 0.65423015079924 0.39419119812381 0.09160707647072 32.065 > 121 123 S 0.15423015079924 0.89419119812381 0.09160707647072 32.065 > 121 124 S 0.65423015079924 0.89419119812381 0.09160707647072 32.065 > 121 125 S 0.15423015079924 0.39419119812381 0.59160707647072 32.065 > 121 126 S 0.65423015079924 0.39419119812381 0.59160707647072 32.065 > 121 127 S 0.15423015079924 0.89419119812381 0.59160707647072 32.065 > 121 128 S 0.65423015079924 0.89419119812381 0.59160707647072 32.065 > 121 129 Zr 0.00000000000000 0.00000000000000 0.37500000000000 91.224 > 129 130 Zr 0.50000000000000 0.00000000000000 0.37500000000000 91.224 > 129 131 Zr 0.00000000000000 0.50000000000000 0.37500000000000 91.224 > 129 132 Zr 0.50000000000000 0.50000000000000 0.37500000000000 91.224 > 129 133 Zr 0.00000000000000 0.00000000000000 0.87500000000000 91.224 > 129 134 Zr 0.50000000000000 0.00000000000000 0.87500000000000 91.224 > 129 135 Zr 0.00000000000000 0.50000000000000 0.87500000000000 91.224 > 129 136 Zr 0.50000000000000 0.50000000000000 0.87500000000000 91.224 > 129 137 Zr 0.00000000000000 0.00000000000000 0.12500000000000 91.224 > 137 138 Zr 0.50000000000000 0.00000000000000 0.12500000000000 91.224 > 137 139 Zr 0.00000000000000 0.50000000000000 0.12500000000000 91.224 > 137 140 Zr 0.50000000000000 0.50000000000000 0.12500000000000 91.224 > 137 141 Zr 0.00000000000000 0.00000000000000 0.62500000000000 91.224 > 137 142 Zr 0.50000000000000 0.00000000000000 0.62500000000000 91.224 > 137 143 Zr 0.00000000000000 0.50000000000000 0.62500000000000 91.224 > 137 144 Zr 0.50000000000000 0.50000000000000 0.62500000000000 91.224 > 137 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 5.8115975 -0.0000001 0.0000000 0.0000001 5.8115975 0.0000000 0.0000000 0.0000000 8.4729095 -------------------------- Born effective charges -------------------------- 1 P 2.6398442 0.4257757 0.0000000 -0.0955058 0.7489071 0.0000000 -0.0000000 0.0000000 3.2165668 2 P 2.6398442 0.4257757 0.0000000 -0.0955058 0.7489071 0.0000000 -0.0000000 0.0000000 3.2165668 3 P 0.7489071 0.0955058 0.0000000 -0.4257757 2.6398442 0.0000000 -0.0000000 0.0000000 3.2165668 4 P 0.7489071 0.0955058 0.0000000 -0.4257757 2.6398442 0.0000000 -0.0000000 0.0000000 3.2165668 5 S -0.5543028 -0.1836542 -0.1596704 -0.1373215 -1.9433334 0.8640942 -0.3752597 0.8698477 -1.7551369 6 S -1.9433334 0.1373215 -0.8640942 0.1836542 -0.5543028 -0.1596704 -0.8698477 -0.3752597 -1.7551369 7 S -1.5196057 0.3816801 0.0000000 0.1604277 -0.5049611 0.0000000 -0.0000000 0.0000000 -2.0719486 8 S -0.5049611 -0.1604277 0.0000000 -0.3816801 -1.5196057 0.0000000 -0.0000000 0.0000000 -2.0719486 9 S -0.5049611 -0.1604277 0.0000000 -0.3816801 -1.5196057 0.0000000 -0.0000000 0.0000000 -2.0719486 10 S -1.5196057 0.3816801 0.0000000 0.1604277 -0.5049611 0.0000000 -0.0000000 0.0000000 -2.0719486 11 S -0.5543028 -0.1836542 0.1596704 -0.1373215 -1.9433334 -0.8640942 0.3752597 -0.8698477 -1.7551369 12 S -1.9433334 0.1373215 0.8640942 0.1836542 -0.5543028 0.1596704 0.8698477 0.3752597 -1.7551369 13 S -1.9433334 0.1373215 -0.8640942 0.1836542 -0.5543028 -0.1596704 -0.8698477 -0.3752597 -1.7551369 14 S -0.5543028 -0.1836542 -0.1596704 -0.1373215 -1.9433334 0.8640942 -0.3752597 0.8698477 -1.7551369 15 S -0.5543028 -0.1836542 0.1596704 -0.1373215 -1.9433334 -0.8640942 0.3752597 -0.8698477 -1.7551369 16 S -1.9433334 0.1373215 0.8640942 0.1836542 -0.5543028 0.1596704 0.8698477 0.3752597 -1.7551369 17 Zr 3.6310880 -0.6498684 0.0000000 0.6498684 3.6310880 0.0000000 -0.0000000 0.0000000 4.7313111 18 Zr 3.6310880 -0.6498684 0.0000000 0.6498684 3.6310880 0.0000000 -0.0000000 0.0000000 4.7313111 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000007 (xyx) -0.00000007 (xyx) -0.00000007 (xxy) Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 7 7 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: 0.55, Number of G-points: 311, Lambda: 0.15 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/39) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.43e-04 3.43e-04 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.882 ( 0.000 0.000 0.000) 0.000 1.882 ( 0.000 0.000 0.000) 0.000 2.371 ( 0.000 0.000 0.000) 0.000 2.371 ( 0.000 0.000 0.000) 0.000 2.540 ( 0.000 0.000 0.000) 0.000 3.179 ( 0.000 0.000 0.000) 0.000 3.179 ( 0.000 0.000 0.000) 0.000 3.275 ( 0.000 0.000 0.000) 0.000 3.944 ( 0.000 0.000 0.000) 0.000 4.022 ( 0.000 0.000 0.000) 0.000 4.065 ( 0.000 0.000 0.000) 0.000 4.065 ( 0.000 0.000 0.000) 0.000 4.838 ( 0.000 0.000 0.000) 0.000 4.838 ( 0.000 0.000 0.000) 0.000 4.864 ( 0.000 0.000 0.000) 0.000 4.992 ( 0.000 0.000 0.000) 0.000 4.992 ( 0.000 0.000 0.000) 0.000 5.015 ( 0.000 0.000 0.000) 0.000 5.086 ( 0.000 0.000 0.000) 0.000 5.232 ( 0.000 0.000 0.000) 0.000 5.565 ( 0.000 0.000 0.000) 0.000 5.622 ( 0.000 0.000 0.000) 0.000 6.640 ( 0.000 0.000 0.000) 0.000 7.073 ( 0.000 0.000 0.000) 0.000 7.132 ( 0.000 0.000 0.000) 0.000 7.339 ( 0.000 0.000 0.000) 0.000 7.339 ( 0.000 0.000 0.000) 0.000 7.376 ( 0.000 0.000 0.000) 0.000 7.376 ( 0.000 0.000 0.000) 0.000 7.431 ( 0.000 0.000 0.000) 0.000 8.019 ( 0.000 0.000 0.000) 0.000 8.019 ( 0.000 0.000 0.000) 0.000 8.430 ( 0.000 0.000 0.000) 0.000 8.430 ( 0.000 0.000 0.000) 0.000 8.569 ( 0.000 0.000 0.000) 0.000 8.593 ( 0.000 0.000 0.000) 0.000 8.758 ( 0.000 0.000 0.000) 0.000 11.181 ( 0.000 0.000 0.000) 0.000 11.280 ( 0.000 0.000 0.000) 0.000 13.468 ( 0.000 0.000 0.000) 0.000 13.468 ( 0.000 0.000 0.000) 0.000 15.986 ( 0.000 0.000 0.000) 0.000 16.088 ( 0.000 0.000 0.000) 0.000 17.171 ( 0.000 0.000 0.000) 0.000 17.329 ( 0.000 0.000 0.000) 0.000 17.329 ( 0.000 0.000 0.000) 0.000 17.399 ( 0.000 0.000 0.000) 0.000 17.797 ( 0.000 0.000 0.000) 0.000 17.866 ( 0.000 0.000 0.000) 0.000 17.866 ( 0.000 0.000 0.000) 0.000 18.686 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/39) ======================= q-point: ( 0.14 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.43e-04 3.43e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.306 ( 14.403 -14.779 0.000) 20.636 0.469 ( 21.312 -0.019 0.000) 21.312 0.779 ( 33.331 5.061 0.000) 33.713 1.859 ( -1.968 0.457 0.000) 2.021 1.946 ( 5.825 -0.509 0.000) 5.847 2.294 ( -7.171 -2.929 0.000) 7.746 2.422 ( 4.397 3.121 0.000) 5.392 2.544 ( 0.237 0.072 0.000) 0.248 3.116 ( -5.827 -0.433 0.000) 5.843 3.175 ( -0.440 0.325 0.000) 0.547 3.251 ( -1.917 -0.016 0.000) 1.917 3.851 ( -6.153 -2.196 0.000) 6.533 3.984 ( -2.079 5.181 0.000) 5.583 4.110 ( 2.223 -1.676 0.000) 2.784 4.179 ( 5.518 -1.466 0.000) 5.710 4.477 ( -17.180 0.524 0.000) 17.188 4.832 ( -0.482 -0.188 0.000) 0.518 4.950 ( -4.763 -1.269 0.000) 4.929 4.996 ( 1.031 -0.619 0.000) 1.203 5.005 ( -1.383 2.238 0.000) 2.631 5.105 ( 1.097 -1.829 0.000) 2.133 5.178 ( 9.422 0.347 0.000) 9.428 5.337 ( 5.704 1.658 0.000) 5.941 5.598 ( 3.883 -0.753 0.000) 3.955 5.674 ( 5.387 0.019 0.000) 5.387 6.667 ( 2.663 -0.015 0.000) 2.663 6.936 ( -11.575 -0.139 0.000) 11.576 7.116 ( -0.694 0.168 0.000) 0.714 7.365 ( 1.235 -0.984 0.000) 1.579 7.372 ( -0.172 0.830 0.000) 0.847 7.399 ( 1.868 -0.827 0.000) 2.042 7.438 ( -2.780 -0.135 0.000) 2.783 7.449 ( 1.474 0.042 0.000) 1.475 7.967 ( -4.635 -0.163 0.000) 4.638 8.021 ( 0.210 0.153 0.000) 0.259 8.437 ( 0.783 -8.520 0.000) 8.556 8.576 ( 0.146 6.657 0.000) 6.659 8.589 ( -0.359 -0.006 0.000) 0.359 8.792 ( 2.950 -0.260 0.000) 2.961 9.365 ( 0.586 1.909 0.000) 1.997 11.201 ( 1.283 0.447 0.000) 1.359 11.303 ( 2.405 -0.115 0.000) 2.407 13.467 ( -0.094 -0.021 0.000) 0.096 13.692 ( -1.026 -0.026 0.000) 1.027 15.992 ( 0.528 0.247 0.000) 0.583 16.084 ( -0.392 -0.017 0.000) 0.392 17.178 ( 0.651 0.005 0.000) 0.651 17.327 ( -0.221 -0.483 0.000) 0.531 17.398 ( 0.219 1.616 0.000) 1.631 17.412 ( 0.625 -1.092 0.000) 1.259 17.780 ( -1.004 0.043 0.000) 1.005 17.855 ( -0.997 -0.074 0.000) 0.999 17.915 ( 3.832 0.030 0.000) 3.832 18.648 ( -3.403 0.001 0.000) 3.403 ======================= Grid point 2 (3/39) ======================= q-point: ( 0.29 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.43e-04 3.43e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.608 ( 13.756 -9.684 0.000) 16.823 0.884 ( 17.064 -0.047 0.000) 17.064 1.348 ( 19.114 2.512 0.000) 19.278 1.809 ( -2.396 0.607 0.000) 2.472 2.086 ( -11.537 -4.265 0.000) 12.300 2.111 ( 9.023 -0.890 0.000) 9.067 2.544 ( -0.352 0.585 0.000) 0.683 2.568 ( 8.822 5.156 0.000) 10.218 2.938 ( -10.346 -1.471 0.000) 10.450 3.164 ( -0.118 2.061 0.000) 2.064 3.218 ( -0.848 -1.336 0.000) 1.583 3.749 ( -2.575 -3.008 0.000) 3.959 3.929 ( -3.075 7.140 0.000) 7.774 4.150 ( -13.149 1.029 0.000) 13.189 4.182 ( 4.904 -3.990 0.000) 6.322 4.293 ( 4.905 -0.629 0.000) 4.945 4.820 ( -0.571 -0.079 0.000) 0.576 4.823 ( -7.358 -1.781 0.000) 7.571 4.988 ( -0.536 2.975 0.000) 3.023 5.014 ( 0.693 -0.859 0.000) 1.104 5.124 ( 0.448 -2.203 0.000) 2.248 5.279 ( 1.250 0.215 0.000) 1.268 5.401 ( 0.956 2.244 0.000) 2.439 5.748 ( 9.196 -1.009 0.000) 9.251 5.832 ( 7.753 0.057 0.000) 7.753 6.657 ( -13.371 -0.890 0.000) 13.401 6.755 ( 5.437 -0.088 0.000) 5.438 7.093 ( -1.586 0.995 0.000) 1.873 7.363 ( -2.406 -4.798 0.000) 5.368 7.376 ( 0.584 1.618 0.000) 1.720 7.384 ( -0.574 3.021 0.000) 3.075 7.439 ( 1.400 -1.166 0.000) 1.822 7.485 ( 1.844 -0.228 0.000) 1.858 7.837 ( -7.075 -0.265 0.000) 7.080 8.026 ( 0.234 0.214 0.000) 0.317 8.464 ( 1.570 -10.958 0.000) 11.069 8.567 ( -0.874 9.244 0.000) 9.285 8.580 ( -0.499 -0.026 0.000) 0.499 8.857 ( 2.550 -0.848 0.000) 2.687 9.389 ( 1.556 2.467 0.000) 2.917 11.218 ( 0.353 0.622 0.000) 0.715 11.378 ( 4.008 -0.234 0.000) 4.015 13.465 ( -0.121 -0.031 0.000) 0.125 13.665 ( -1.297 -0.010 0.000) 1.297 16.007 ( 0.857 0.387 0.000) 0.940 16.072 ( -0.705 -0.107 0.000) 0.713 17.196 ( 0.884 0.026 0.000) 0.884 17.321 ( -0.335 -0.472 0.000) 0.579 17.407 ( 0.585 1.385 0.000) 1.504 17.424 ( 0.486 -0.880 0.000) 1.005 17.765 ( -0.298 0.133 0.000) 0.327 17.828 ( -1.456 -0.146 0.000) 1.464 18.014 ( 5.255 0.005 0.000) 5.255 18.551 ( -5.452 0.008 0.000) 5.452 ======================= Grid point 3 (4/39) ======================= q-point: ( 0.43 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.43e-04 3.43e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.854 ( 7.585 -3.283 0.000) 8.265 1.155 ( 7.221 -0.043 0.000) 7.222 1.595 ( 5.146 1.189 0.000) 5.282 1.770 ( -1.059 0.313 0.000) 1.104 1.861 ( -7.467 -2.550 0.000) 7.890 2.287 ( 5.931 -0.779 0.000) 5.982 2.538 ( 0.503 1.456 0.000) 1.540 2.721 ( -8.366 -1.589 0.000) 8.516 2.734 ( 4.890 2.526 0.000) 5.504 3.184 ( 1.577 3.140 0.000) 3.514 3.207 ( -0.499 -2.890 0.000) 2.933 3.752 ( 2.118 -3.164 0.000) 3.807 3.859 ( -3.130 5.239 0.000) 6.103 3.940 ( -5.812 0.629 0.000) 5.846 4.318 ( 6.307 -2.743 0.000) 6.877 4.381 ( 4.136 -0.164 0.000) 4.139 4.630 ( -9.878 -0.138 0.000) 9.879 4.811 ( -0.245 0.011 0.000) 0.245 4.980 ( -0.198 1.036 0.000) 1.055 5.024 ( 0.232 -0.422 0.000) 0.482 5.125 ( -0.086 -0.560 0.000) 0.566 5.283 ( -0.217 0.071 0.000) 0.229 5.410 ( 0.167 0.729 0.000) 0.748 5.929 ( 6.232 -0.164 0.000) 6.234 5.950 ( 2.897 0.019 0.000) 2.897 6.419 ( -7.514 -0.825 0.000) 7.560 6.867 ( 3.744 -0.114 0.000) 3.746 7.057 ( -1.265 0.798 0.000) 1.496 7.323 ( -0.883 -1.967 0.000) 2.156 7.379 ( -0.179 0.998 0.000) 1.014 7.398 ( 1.437 2.071 0.000) 2.521 7.443 ( -1.000 -1.491 0.000) 1.795 7.522 ( 1.254 -0.429 0.000) 1.325 7.705 ( -4.142 -0.082 0.000) 4.143 8.030 ( 0.091 0.104 0.000) 0.139 8.496 ( 1.217 -8.489 0.000) 8.576 8.545 ( -0.960 7.851 0.000) 7.910 8.571 ( -0.232 -0.018 0.000) 0.233 8.891 ( 0.738 -0.474 0.000) 0.877 9.419 ( 0.941 1.086 0.000) 1.437 11.221 ( 0.047 0.270 0.000) 0.274 11.445 ( 1.823 -0.107 0.000) 1.826 13.463 ( -0.056 -0.016 0.000) 0.058 13.644 ( -0.584 0.004 0.000) 0.584 16.026 ( 0.763 0.309 0.000) 0.824 16.056 ( -0.702 -0.187 0.000) 0.726 17.211 ( 0.431 0.022 0.000) 0.431 17.315 ( -0.173 -0.185 0.000) 0.253 17.418 ( 0.329 0.662 0.000) 0.739 17.431 ( 0.145 -0.473 0.000) 0.494 17.766 ( 0.261 0.138 0.000) 0.295 17.800 ( -0.961 -0.139 0.000) 0.971 18.119 ( 3.677 -0.008 0.000) 3.677 18.441 ( -3.842 0.009 0.000) 3.842 ======================= Grid point 8 (5/39) ======================= q-point: ( 0.14 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.43e-04 3.43e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.638 ( 13.321 13.366 0.000) 18.870 0.702 ( 4.690 27.703 0.000) 28.098 0.943 ( 26.914 11.968 0.000) 29.455 1.911 ( 3.722 -0.724 0.000) 3.792 1.943 ( 0.680 5.306 0.000) 5.349 2.275 ( -9.289 1.281 0.000) 9.377 2.410 ( 7.146 -4.218 0.000) 8.298 2.545 ( 0.237 -0.055 0.000) 0.244 3.073 ( -5.395 -3.593 0.000) 6.482 3.160 ( -0.193 -2.253 0.000) 2.261 3.222 ( -2.358 -1.647 0.000) 2.876 3.795 ( -6.007 -2.366 0.000) 6.457 3.959 ( 2.682 -5.816 0.000) 6.405 4.158 ( 0.526 4.281 0.000) 4.313 4.207 ( 2.733 4.223 0.000) 5.031 4.393 ( -8.435 -10.203 0.000) 13.238 4.641 ( -7.534 -6.336 0.000) 9.844 4.915 ( -5.225 -1.489 0.000) 5.433 4.987 ( 2.408 -3.836 0.000) 4.529 5.074 ( -3.477 0.009 0.000) 3.477 5.116 ( 2.317 3.252 0.000) 3.993 5.244 ( 5.101 4.525 0.000) 6.818 5.458 ( 9.366 5.779 0.000) 11.005 5.620 ( 1.500 3.999 0.000) 4.271 5.752 ( 7.513 7.451 0.000) 10.581 6.689 ( 2.146 2.198 0.000) 3.072 6.864 ( -8.532 -7.655 0.000) 11.463 7.012 ( -4.141 -4.667 0.000) 6.239 7.368 ( 0.440 -1.027 0.000) 1.117 7.371 ( -0.447 0.082 0.000) 0.455 7.415 ( 0.859 2.124 0.000) 2.291 7.469 ( 1.621 1.666 0.000) 2.325 7.477 ( -0.874 0.260 0.000) 0.912 7.959 ( -3.444 -2.000 0.000) 3.983 7.981 ( -0.974 -2.379 0.000) 2.570 8.282 ( -5.583 -1.220 0.000) 5.715 8.586 ( -0.328 -0.307 0.000) 0.449 8.806 ( 5.554 4.343 0.000) 7.050 8.833 ( 4.380 5.991 0.000) 7.422 9.306 ( 0.495 -3.970 0.000) 4.001 11.226 ( 2.593 1.552 0.000) 3.021 11.317 ( 1.390 1.867 0.000) 2.327 13.453 ( -0.713 -0.671 0.000) 0.980 13.689 ( -0.585 -0.554 0.000) 0.806 15.992 ( 0.533 0.075 0.000) 0.539 16.081 ( -0.327 -0.263 0.000) 0.420 17.186 ( 0.736 0.716 0.000) 1.027 17.335 ( -0.302 0.816 0.000) 0.870 17.384 ( 0.550 -1.103 0.000) 1.232 17.426 ( 0.512 0.986 0.000) 1.111 17.768 ( -0.568 -0.659 0.000) 0.870 17.884 ( 0.637 0.907 0.000) 1.108 17.915 ( 1.653 1.479 0.000) 2.218 18.612 ( -3.336 -3.341 0.000) 4.721 ======================= Grid point 9 (6/39) ======================= q-point: ( 0.29 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.43e-04 3.43e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.881 ( 12.677 25.736 0.000) 28.689 0.941 ( 13.704 5.349 0.000) 14.711 1.414 ( 15.017 4.390 0.000) 15.646 1.896 ( -1.837 6.869 0.000) 7.111 2.047 ( -11.002 0.767 0.000) 11.029 2.083 ( 8.731 -1.398 0.000) 8.842 2.552 ( 0.377 -0.003 0.000) 0.377 2.594 ( 8.891 -3.036 0.000) 9.395 2.897 ( -10.252 -2.271 0.000) 10.500 3.145 ( -2.279 -5.713 0.000) 6.151 3.195 ( 1.260 1.506 0.000) 1.964 3.693 ( -2.749 -1.692 0.000) 3.228 4.040 ( 4.399 -2.147 0.000) 4.895 4.120 ( -2.295 3.705 0.000) 4.358 4.156 ( -11.784 -0.987 0.000) 11.825 4.304 ( 5.050 1.687 0.000) 5.324 4.566 ( -1.170 -15.001 0.000) 15.046 4.791 ( -6.798 -1.097 0.000) 6.886 4.986 ( -3.349 -5.058 0.000) 6.066 5.051 ( 2.089 -1.178 0.000) 2.399 5.142 ( 0.832 5.532 0.000) 5.594 5.295 ( 0.185 0.677 0.000) 0.702 5.573 ( 0.896 10.906 0.000) 10.943 5.744 ( 10.016 0.742 0.000) 10.044 5.947 ( 8.935 10.193 0.000) 13.555 6.608 ( -13.122 -3.676 0.000) 13.628 6.763 ( 4.774 0.917 0.000) 4.861 6.979 ( -0.455 -8.595 0.000) 8.607 7.317 ( -4.387 -0.678 0.000) 4.439 7.381 ( 0.552 -1.746 0.000) 1.831 7.438 ( 1.038 1.648 0.000) 1.948 7.442 ( -1.077 0.821 0.000) 1.354 7.507 ( 1.815 2.018 0.000) 2.714 7.832 ( -6.995 -0.249 0.000) 7.000 7.983 ( 0.240 -3.984 0.000) 3.991 8.238 ( 0.108 -6.408 0.000) 6.409 8.577 ( -0.460 -0.223 0.000) 0.511 8.848 ( 0.358 6.245 0.000) 6.255 8.889 ( 1.450 10.000 0.000) 10.105 9.373 ( 3.774 -3.488 0.000) 5.139 11.268 ( 0.822 3.710 0.000) 3.800 11.376 ( 3.884 0.158 0.000) 3.888 13.443 ( -0.277 -1.533 0.000) 1.558 13.670 ( -0.993 0.224 0.000) 1.018 16.011 ( 1.128 0.043 0.000) 1.129 16.069 ( -0.711 -0.090 0.000) 0.717 17.206 ( 1.005 0.905 0.000) 1.353 17.326 ( -0.340 0.873 0.000) 0.937 17.399 ( 0.566 -1.172 0.000) 1.301 17.439 ( 0.636 1.256 0.000) 1.408 17.763 ( 0.116 -0.048 0.000) 0.126 17.861 ( -1.704 2.905 0.000) 3.368 17.998 ( 4.937 -1.387 0.000) 5.128 18.516 ( -5.355 -3.182 0.000) 6.229 ======================= Grid point 10 (7/39) ======================= q-point: ( 0.43 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.43e-04 3.43e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.165 ( 6.119 1.658 0.000) 6.340 1.177 ( 12.146 26.542 0.000) 29.189 1.558 ( -0.418 -2.891 0.000) 2.921 1.862 ( -1.181 7.473 0.000) 7.566 1.886 ( -1.961 3.740 0.000) 4.223 2.254 ( 6.172 -2.058 0.000) 6.506 2.560 ( -0.411 0.190 0.000) 0.453 2.695 ( -5.964 -0.636 0.000) 5.998 2.712 ( 0.812 -4.739 0.000) 4.808 3.099 ( -1.709 -6.968 0.000) 7.175 3.243 ( 2.329 2.743 0.000) 3.598 3.685 ( 1.516 -2.067 0.000) 2.563 3.948 ( -6.600 0.069 0.000) 6.600 3.990 ( -6.135 6.692 0.000) 9.079 4.242 ( 10.407 -3.908 0.000) 11.117 4.397 ( 3.543 1.292 0.000) 3.772 4.557 ( 0.060 -16.052 0.000) 16.052 4.622 ( -8.329 -0.533 0.000) 8.346 4.928 ( -1.815 -5.388 0.000) 5.686 5.081 ( 0.529 -2.155 0.000) 2.219 5.157 ( 0.579 6.079 0.000) 6.107 5.286 ( -0.495 -0.064 0.000) 0.499 5.572 ( -0.429 11.569 0.000) 11.577 5.940 ( 6.532 1.281 0.000) 6.656 6.081 ( 3.215 11.598 0.000) 12.035 6.382 ( -6.263 -2.648 0.000) 6.799 6.867 ( 3.816 0.186 0.000) 3.820 6.962 ( -1.306 -8.200 0.000) 8.303 7.245 ( -1.302 -2.833 0.000) 3.118 7.373 ( -1.607 -3.381 0.000) 3.743 7.429 ( -0.257 0.282 0.000) 0.382 7.455 ( 0.800 1.708 0.000) 1.886 7.548 ( 1.979 2.504 0.000) 3.192 7.704 ( -4.016 0.009 0.000) 4.016 7.985 ( -0.066 -4.039 0.000) 4.039 8.255 ( 1.171 -8.442 0.000) 8.523 8.569 ( -0.189 -0.155 0.000) 0.245 8.849 ( 0.155 11.295 0.000) 11.296 8.913 ( 0.619 5.551 0.000) 5.586 9.422 ( 0.399 -0.853 0.000) 0.942 11.271 ( -0.240 4.157 0.000) 4.164 11.446 ( 2.057 0.177 0.000) 2.064 13.440 ( -0.058 -1.800 0.000) 1.801 13.653 ( -0.468 0.687 0.000) 0.832 16.033 ( 0.692 0.357 0.000) 0.779 16.053 ( -0.643 -0.060 0.000) 0.645 17.223 ( 0.455 1.070 0.000) 1.163 17.323 ( 0.076 0.862 0.000) 0.866 17.404 ( -0.092 -0.992 0.000) 0.996 17.450 ( 0.369 1.279 0.000) 1.331 17.771 ( 0.353 0.465 0.000) 0.584 17.828 ( -1.022 2.584 0.000) 2.779 18.099 ( 3.595 -1.796 0.000) 4.018 18.408 ( -3.817 -3.047 0.000) 4.884 ======================= Grid point 11 (8/39) ======================= q-point: (-0.43 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.43e-04 3.43e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.166 ( -6.031 1.691 0.000) 6.264 1.222 ( -6.968 21.518 0.000) 22.618 1.560 ( -0.963 1.663 0.000) 1.921 1.850 ( 0.138 6.928 0.000) 6.929 1.971 ( 9.614 6.718 0.000) 11.728 2.282 ( -4.663 -1.167 0.000) 4.807 2.509 ( -0.495 -1.236 0.000) 1.331 2.615 ( -9.276 -8.361 0.000) 12.488 2.756 ( 8.485 1.440 0.000) 8.607 3.072 ( -0.761 -7.336 0.000) 7.375 3.257 ( -1.190 2.308 0.000) 2.597 3.738 ( 3.240 -2.636 0.000) 4.177 3.855 ( -5.596 3.853 0.000) 6.795 3.926 ( 4.932 -0.550 0.000) 4.963 4.352 ( -2.473 0.757 0.000) 2.586 4.404 ( -4.420 1.355 0.000) 4.622 4.564 ( 0.592 -15.573 0.000) 15.584 4.621 ( 11.169 -1.215 0.000) 11.235 4.906 ( -0.438 -5.253 0.000) 5.271 5.078 ( -0.457 -3.100 0.000) 3.134 5.164 ( -0.032 6.000 0.000) 6.001 5.284 ( 0.346 -0.062 0.000) 0.352 5.557 ( -1.047 11.559 0.000) 11.607 5.943 ( -5.604 1.026 0.000) 5.697 6.081 ( -3.237 11.632 0.000) 12.074 6.413 ( 8.112 -1.505 0.000) 8.251 6.871 ( -3.613 0.297 0.000) 3.625 6.939 ( -0.245 -8.595 0.000) 8.599 7.265 ( 2.729 -3.346 0.000) 4.318 7.342 ( -0.502 -2.928 0.000) 2.971 7.431 ( 0.550 0.700 0.000) 0.890 7.469 ( 0.146 0.995 0.000) 1.006 7.561 ( -1.324 2.670 0.000) 2.980 7.707 ( 4.539 0.136 0.000) 4.541 7.981 ( -0.294 -4.214 0.000) 4.224 8.279 ( 0.918 -9.186 0.000) 9.232 8.570 ( 0.230 -0.149 0.000) 0.274 8.860 ( 0.803 16.371 0.000) 16.391 8.913 ( -0.571 1.881 0.000) 1.966 9.387 ( -3.416 -1.491 0.000) 3.727 11.263 ( -0.524 3.957 0.000) 3.992 11.451 ( -1.669 0.358 0.000) 1.707 13.440 ( 0.099 -1.790 0.000) 1.793 13.653 ( 0.456 0.677 0.000) 0.816 16.023 ( -1.058 0.136 0.000) 1.067 16.059 ( 0.728 0.144 0.000) 0.742 17.222 ( -0.509 1.048 0.000) 1.165 17.329 ( 0.527 1.087 0.000) 1.208 17.395 ( -0.714 -1.075 0.000) 1.290 17.452 ( -0.173 1.157 0.000) 1.170 17.768 ( -0.494 0.498 0.000) 0.702 17.831 ( 1.172 2.556 0.000) 2.812 18.099 ( -3.589 -1.793 0.000) 4.012 18.407 ( 3.801 -3.055 0.000) 4.876 ======================= Grid point 12 (9/39) ======================= q-point: (-0.29 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.43e-04 3.43e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.943 ( -13.765 5.353 0.000) 14.769 1.034 ( -9.634 18.910 0.000) 21.223 1.360 ( -18.402 6.922 0.000) 19.661 1.872 ( 1.783 5.908 0.000) 6.171 2.116 ( -9.190 -0.406 0.000) 9.199 2.219 ( 10.908 7.611 0.000) 13.301 2.398 ( -8.318 -9.709 0.000) 12.785 2.533 ( 1.253 -0.336 0.000) 1.298 2.952 ( 8.307 -0.777 0.000) 8.343 3.086 ( 2.608 -5.294 0.000) 5.902 3.223 ( -1.279 -0.135 0.000) 1.286 3.771 ( -0.552 -4.004 0.000) 4.042 3.838 ( 4.786 2.342 0.000) 5.328 4.123 ( 12.448 -1.437 0.000) 12.530 4.250 ( -4.775 2.449 0.000) 5.366 4.313 ( -4.865 0.998 0.000) 4.966 4.582 ( 1.165 -14.342 0.000) 14.390 4.851 ( 8.373 0.344 0.000) 8.380 4.904 ( 0.537 -4.792 0.000) 4.822 5.074 ( 0.076 -3.948 0.000) 3.949 5.154 ( -0.977 5.122 0.000) 5.214 5.291 ( -0.226 0.837 0.000) 0.867 5.527 ( -1.789 10.907 0.000) 11.053 5.776 ( -8.954 1.395 0.000) 9.062 5.946 ( -8.954 10.250 0.000) 13.611 6.637 ( 11.805 -3.141 0.000) 12.216 6.765 ( -4.948 0.933 0.000) 5.035 6.956 ( 1.577 -8.820 0.000) 8.960 7.336 ( 3.160 -1.774 0.000) 3.624 7.348 ( 0.746 -0.872 0.000) 1.148 7.454 ( 1.487 1.130 0.000) 1.868 7.456 ( -1.353 0.667 0.000) 1.509 7.515 ( -2.478 2.105 0.000) 3.252 7.842 ( 6.955 0.066 0.000) 6.955 7.975 ( -0.250 -4.293 0.000) 4.301 8.287 ( -0.309 -9.017 0.000) 9.022 8.578 ( 0.434 -0.227 0.000) 0.490 8.860 ( -1.550 11.357 0.000) 11.462 8.902 ( -0.426 7.948 0.000) 7.960 9.302 ( -3.375 -3.986 0.000) 5.223 11.250 ( -0.709 3.568 0.000) 3.638 11.386 ( -3.909 0.470 0.000) 3.938 13.444 ( 0.259 -1.539 0.000) 1.560 13.670 ( 1.016 0.206 0.000) 1.037 16.002 ( -0.832 0.139 0.000) 0.844 16.073 ( 0.492 -0.068 0.000) 0.497 17.205 ( -0.965 0.899 0.000) 1.319 17.341 ( 0.383 1.163 0.000) 1.224 17.378 ( -0.625 -1.076 0.000) 1.244 17.443 ( -0.642 0.900 0.000) 1.106 17.761 ( -0.017 0.011 0.000) 0.020 17.864 ( 1.639 2.870 0.000) 3.305 17.998 ( -4.984 -1.410 0.000) 5.179 18.516 ( 5.368 -3.183 0.000) 6.241 ======================= Grid point 16 (10/39) ======================= q-point: ( 0.29 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.43e-04 3.43e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.095 ( 8.179 8.285 0.000) 11.643 1.284 ( 9.597 9.506 0.000) 13.508 1.628 ( 12.118 14.301 0.000) 18.745 2.016 ( 5.701 1.071 0.000) 5.801 2.110 ( 1.164 6.516 0.000) 6.619 2.139 ( -11.055 8.590 0.000) 14.000 2.436 ( 8.715 -11.301 0.000) 14.271 2.532 ( 0.242 -2.122 0.000) 2.135 2.854 ( -8.404 -1.655 0.000) 8.565 2.985 ( -3.498 -8.555 0.000) 9.242 3.248 ( 3.002 3.751 0.000) 4.805 3.700 ( -1.555 2.475 0.000) 2.923 3.943 ( 7.374 -3.746 0.000) 8.271 4.075 ( -4.116 -7.243 0.000) 8.331 4.254 ( -2.620 6.299 0.000) 6.822 4.317 ( -9.060 -6.935 0.000) 11.409 4.360 ( 3.500 3.472 0.000) 4.930 4.767 ( -8.068 -2.451 0.000) 8.432 4.824 ( -2.500 -8.749 0.000) 9.099 5.038 ( 0.353 -0.277 0.000) 0.449 5.218 ( 1.793 2.209 0.000) 2.846 5.291 ( -0.795 -0.913 0.000) 1.211 5.776 ( 11.603 2.462 0.000) 11.861 5.803 ( 1.126 9.557 0.000) 9.624 6.203 ( 11.993 12.008 0.000) 16.971 6.497 ( -9.661 -6.647 0.000) 11.726 6.800 ( 2.586 2.830 0.000) 3.834 6.821 ( -3.274 -5.392 0.000) 6.308 7.275 ( -4.330 -3.662 0.000) 5.671 7.329 ( -1.369 -3.022 0.000) 3.318 7.420 ( -2.631 -1.899 0.000) 3.244 7.472 ( 0.828 1.309 0.000) 1.548 7.561 ( 2.102 2.788 0.000) 3.492 7.808 ( -4.480 -3.165 0.000) 5.485 7.891 ( -1.713 -2.939 0.000) 3.402 8.164 ( -2.985 -1.602 0.000) 3.388 8.571 ( -0.357 -0.316 0.000) 0.477 8.906 ( 0.763 2.120 0.000) 2.253 9.142 ( 4.963 8.727 0.000) 10.039 9.295 ( 4.690 -1.721 0.000) 4.996 11.343 ( 3.987 2.252 0.000) 4.579 11.400 ( 1.292 2.675 0.000) 2.971 13.415 ( -0.994 -0.947 0.000) 1.373 13.670 ( -0.152 -0.172 0.000) 0.230 16.017 ( 1.116 0.560 0.000) 1.249 16.068 ( -0.432 -0.139 0.000) 0.454 17.230 ( 1.253 1.187 0.000) 1.726 17.350 ( -0.339 1.198 0.000) 1.245 17.375 ( 0.660 -0.965 0.000) 1.169 17.462 ( 0.842 0.939 0.000) 1.261 17.770 ( 0.788 0.672 0.000) 1.036 17.926 ( 1.046 1.295 0.000) 1.665 17.974 ( 1.170 1.056 0.000) 1.576 18.424 ( -5.137 -5.157 0.000) 7.279 ======================= Grid point 17 (11/39) ======================= q-point: ( 0.43 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.43e-04 3.43e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.242 ( 4.393 5.361 0.000) 6.931 1.479 ( 5.519 0.802 0.000) 5.577 1.786 ( 3.672 22.605 0.000) 22.901 1.977 ( -1.125 4.716 0.000) 4.848 2.042 ( -1.036 8.412 0.000) 8.476 2.209 ( 5.250 -1.939 0.000) 5.596 2.529 ( -1.834 -3.035 0.000) 3.547 2.535 ( -0.736 -11.313 0.000) 11.337 2.697 ( -2.994 0.552 0.000) 3.045 2.919 ( -2.620 -9.340 0.000) 9.700 3.332 ( 3.617 6.116 0.000) 7.106 3.705 ( 1.584 4.568 0.000) 4.835 3.941 ( -6.178 -0.706 0.000) 6.219 4.140 ( -7.563 7.151 0.000) 10.409 4.166 ( 12.750 -2.946 0.000) 13.086 4.226 ( -0.752 -14.371 0.000) 14.390 4.420 ( 0.923 0.396 0.000) 1.004 4.602 ( -6.082 -1.588 0.000) 6.286 4.773 ( -1.746 -8.723 0.000) 8.896 5.048 ( 0.086 -0.825 0.000) 0.829 5.244 ( 0.735 2.524 0.000) 2.629 5.272 ( -0.682 -1.068 0.000) 1.267 5.823 ( 0.641 10.939 0.000) 10.958 5.985 ( 6.348 2.851 0.000) 6.959 6.307 ( -5.493 -4.172 0.000) 6.897 6.390 ( 4.666 16.078 0.000) 16.741 6.780 ( -1.367 -7.866 0.000) 7.983 6.874 ( 3.454 0.422 0.000) 3.480 7.183 ( -2.842 -3.562 0.000) 4.557 7.278 ( -3.020 -5.888 0.000) 6.617 7.384 ( -0.699 -3.477 0.000) 3.546 7.487 ( 0.470 1.212 0.000) 1.300 7.608 ( 2.395 2.768 0.000) 3.660 7.704 ( -3.816 -0.036 0.000) 3.817 7.880 ( -0.220 -5.154 0.000) 5.159 8.135 ( -0.221 -3.358 0.000) 3.366 8.565 ( -0.152 -0.240 0.000) 0.284 8.922 ( 0.757 1.779 0.000) 1.934 9.177 ( 0.469 11.957 0.000) 11.966 9.394 ( 2.169 -1.423 0.000) 2.593 11.376 ( 0.003 5.027 0.000) 5.027 11.452 ( 2.154 0.336 0.000) 2.180 13.402 ( -0.270 -1.471 0.000) 1.495 13.667 ( -0.115 0.521 0.000) 0.533 16.041 ( 0.989 0.406 0.000) 1.070 16.055 ( -0.702 0.217 0.000) 0.734 17.251 ( 0.588 1.417 0.000) 1.534 17.346 ( 0.062 1.146 0.000) 1.147 17.384 ( 0.036 -0.848 0.000) 0.849 17.476 ( 0.379 1.089 0.000) 1.153 17.789 ( 0.730 1.220 0.000) 1.422 17.902 ( -1.246 4.187 0.000) 4.369 18.049 ( 3.338 -2.628 0.000) 4.248 18.319 ( -3.771 -5.017 0.000) 6.276 ======================= Grid point 18 (12/39) ======================= q-point: (-0.43 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.43e-04 3.43e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.243 ( -4.338 5.306 0.000) 6.854 1.437 ( -6.355 3.799 0.000) 7.404 1.813 ( -2.739 14.707 0.000) 14.960 2.020 ( -0.553 8.240 0.000) 8.259 2.136 ( 13.180 8.481 0.000) 15.673 2.244 ( -3.408 -2.226 0.000) 4.070 2.400 ( -10.888 -10.965 0.000) 15.453 2.484 ( 0.663 -1.144 0.000) 1.322 2.766 ( 6.849 -0.761 0.000) 6.891 2.884 ( -0.205 -9.543 0.000) 9.545 3.338 ( -3.364 5.816 0.000) 6.719 3.740 ( 0.605 3.321 0.000) 3.375 3.918 ( 4.752 -0.193 0.000) 4.756 3.961 ( -6.635 6.232 0.000) 9.103 4.240 ( 1.724 -14.391 0.000) 14.494 4.359 ( -2.460 -0.198 0.000) 2.468 4.418 ( 1.062 -0.755 0.000) 1.303 4.573 ( 7.404 -2.816 0.000) 7.921 4.764 ( 0.725 -7.570 0.000) 7.605 5.041 ( -0.476 -0.410 0.000) 0.628 5.248 ( -0.604 2.446 0.000) 2.519 5.271 ( 0.667 -1.140 0.000) 1.321 5.819 ( -1.265 12.063 0.000) 12.129 5.971 ( -5.815 1.705 0.000) 6.060 6.346 ( 6.740 -4.972 0.000) 8.376 6.390 ( -4.650 16.063 0.000) 16.722 6.761 ( 0.317 -7.073 0.000) 7.080 6.878 ( -3.346 0.316 0.000) 3.361 7.189 ( 3.146 -4.119 0.000) 5.183 7.263 ( 2.287 -4.959 0.000) 5.461 7.387 ( 0.966 -3.675 0.000) 3.800 7.490 ( -0.293 0.938 0.000) 0.983 7.616 ( -2.182 2.280 0.000) 3.156 7.708 ( 4.397 -0.138 0.000) 4.399 7.874 ( -0.198 -5.029 0.000) 5.033 8.142 ( 0.714 -4.004 0.000) 4.067 8.565 ( 0.170 -0.261 0.000) 0.311 8.931 ( -0.158 0.991 0.000) 1.003 9.188 ( 0.724 12.369 0.000) 12.391 9.367 ( -4.412 -0.442 0.000) 4.434 11.368 ( -0.660 5.234 0.000) 5.275 11.458 ( -1.633 0.291 0.000) 1.659 13.403 ( 0.290 -1.492 0.000) 1.520 13.667 ( 0.104 0.532 0.000) 0.542 16.033 ( -0.934 0.775 0.000) 1.214 16.061 ( 0.544 -0.030 0.000) 0.544 17.251 ( -0.623 1.448 0.000) 1.576 17.354 ( 0.642 1.055 0.000) 1.235 17.376 ( -0.761 -0.716 0.000) 1.045 17.476 ( -0.347 1.043 0.000) 1.100 17.788 ( -0.780 1.297 0.000) 1.514 17.903 ( 1.316 4.113 0.000) 4.319 18.049 ( -3.350 -2.642 0.000) 4.267 18.319 ( 3.762 -5.006 0.000) 6.262 ======================= Grid point 24 (13/39) ======================= q-point: ( 0.43 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.43e-04 3.43e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.353 ( 3.605 3.628 0.000) 5.115 1.519 ( 2.880 2.291 0.000) 3.680 2.037 ( 7.539 4.057 0.000) 8.562 2.167 ( 4.409 1.320 0.000) 4.603 2.179 ( -6.236 9.986 0.000) 11.773 2.199 ( -1.363 2.154 0.000) 2.549 2.279 ( 1.072 -11.027 0.000) 11.079 2.460 ( -1.137 -2.238 0.000) 2.511 2.710 ( -3.640 0.705 0.000) 3.707 2.743 ( -2.321 -5.961 0.000) 6.397 3.486 ( 6.382 6.547 0.000) 9.143 3.851 ( 5.154 6.406 0.000) 8.222 3.912 ( -1.234 -2.669 0.000) 2.941 3.983 ( -7.599 -6.386 0.000) 9.926 4.128 ( 9.413 1.169 0.000) 9.485 4.273 ( -9.138 2.352 0.000) 9.436 4.378 ( -1.077 -4.270 0.000) 4.404 4.556 ( 1.280 -0.935 0.000) 1.584 4.624 ( -5.003 -4.005 0.000) 6.408 5.041 ( 0.052 -0.037 0.000) 0.064 5.247 ( -0.707 -0.693 0.000) 0.990 5.282 ( 0.790 0.794 0.000) 1.120 6.013 ( 2.423 6.452 0.000) 6.892 6.040 ( 7.180 1.689 0.000) 7.376 6.215 ( -6.097 -4.220 0.000) 7.415 6.658 ( -2.658 -3.051 0.000) 4.046 6.703 ( 11.098 11.065 0.000) 15.671 6.889 ( 1.066 1.278 0.000) 1.664 7.103 ( -2.929 -2.881 0.000) 4.108 7.121 ( -7.557 -7.844 0.000) 10.892 7.326 ( -1.534 -1.479 0.000) 2.131 7.505 ( 0.403 0.428 0.000) 0.588 7.657 ( 1.734 1.870 0.000) 2.550 7.693 ( -1.329 -1.243 0.000) 1.820 7.800 ( -1.627 -1.776 0.000) 2.409 8.093 ( -0.931 -0.864 0.000) 1.270 8.561 ( -0.125 -0.122 0.000) 0.175 8.949 ( 0.545 0.645 0.000) 0.844 9.357 ( 1.684 3.891 0.000) 4.240 9.373 ( 2.501 0.137 0.000) 2.504 11.454 ( 1.957 1.212 0.000) 2.302 11.463 ( 0.425 1.148 0.000) 1.224 13.381 ( -0.493 -0.489 0.000) 0.695 13.675 ( 0.211 0.208 0.000) 0.297 16.050 ( 0.660 0.415 0.000) 0.780 16.058 ( -0.259 -0.030 0.000) 0.261 17.276 ( 0.732 0.718 0.000) 1.025 17.366 ( -0.166 0.615 0.000) 0.637 17.369 ( 0.271 -0.503 0.000) 0.572 17.493 ( 0.434 0.437 0.000) 0.616 17.815 ( 0.955 0.942 0.000) 1.341 17.987 ( 1.639 1.681 0.000) 2.348 18.006 ( 0.389 0.365 0.000) 0.533 18.214 ( -3.978 -3.985 0.000) 5.631 ======================= Grid point 49 (14/39) ======================= q-point: ( 0.00 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.43e-04 3.43e-04 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.498 ( 0.000 0.000 24.701) 24.701 0.498 ( 0.000 0.000 24.701) 24.701 1.292 ( 0.000 0.000 57.960) 57.960 1.892 ( 0.000 -0.000 -2.912) 2.912 1.892 ( 0.000 -0.000 -2.912) 2.912 2.328 ( 0.000 0.000 -1.766) 1.766 2.328 ( 0.000 -0.000 -1.766) 1.766 2.604 ( -0.000 0.000 5.478) 5.478 3.080 ( 0.000 0.000 -6.975) 6.975 3.080 ( 0.000 0.000 -6.975) 6.975 3.238 ( 0.000 0.000 -3.903) 3.903 3.859 ( -0.000 0.000 -8.910) 8.910 4.045 ( -0.000 0.000 2.342) 2.342 4.155 ( 0.000 0.000 6.817) 6.817 4.155 ( 0.000 0.000 6.817) 6.817 4.664 ( 0.000 0.000 -15.923) 15.923 4.823 ( 0.000 0.000 -1.462) 1.462 4.823 ( 0.000 -0.000 -1.462) 1.462 5.062 ( 0.000 0.000 5.728) 5.728 5.062 ( 0.000 0.000 5.728) 5.728 5.123 ( 0.000 0.000 2.740) 2.740 5.232 ( -0.000 0.000 0.268) 0.268 5.305 ( -0.000 0.000 -0.082) 0.082 5.471 ( -0.000 0.000 -5.033) 5.033 5.794 ( 0.000 0.000 11.538) 11.538 6.562 ( -0.000 0.000 -7.338) 7.338 7.087 ( 0.000 0.000 1.097) 1.097 7.135 ( 0.000 0.000 0.106) 0.106 7.271 ( 0.000 -0.000 -3.770) 3.770 7.271 ( 0.000 -0.000 -3.770) 3.770 7.408 ( 0.000 0.000 0.512) 0.512 7.408 ( 0.000 0.000 0.512) 0.512 8.031 ( 0.000 0.000 1.465) 1.465 8.031 ( 0.000 0.000 1.465) 1.465 8.201 ( 0.000 0.000 -1.214) 1.214 8.386 ( 0.000 0.000 -3.888) 3.888 8.386 ( 0.000 0.000 -3.888) 3.888 8.400 ( -0.000 0.000 -8.153) 8.153 8.731 ( 0.000 0.000 5.414) 5.414 8.779 ( 0.000 0.000 1.687) 1.687 11.189 ( 0.000 0.000 0.735) 0.735 11.269 ( 0.000 0.000 -1.019) 1.019 13.468 ( 0.000 0.000 -0.015) 0.015 13.468 ( 0.000 -0.000 -0.015) 0.015 15.992 ( 0.000 0.000 0.562) 0.562 16.074 ( 0.000 0.000 -1.195) 1.195 17.187 ( 0.000 0.000 1.497) 1.497 17.317 ( 0.000 0.000 -0.977) 0.977 17.317 ( -0.000 0.000 -0.977) 0.977 17.371 ( -0.000 0.000 -2.471) 2.471 17.874 ( 0.000 -0.000 0.616) 0.616 17.874 ( 0.000 0.000 0.616) 0.616 18.538 ( 0.000 0.000 2.152) 2.152 18.678 ( -0.000 0.000 -0.822) 0.822 ======================= Grid point 50 (15/39) ======================= q-point: ( 0.14 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.43e-04 3.43e-04 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.575 ( 6.879 -6.246 20.597) 22.595 0.790 ( 18.421 3.218 14.138) 23.443 1.384 ( 8.256 0.300 46.715) 47.440 1.881 ( -0.890 1.197 -1.564) 2.161 1.944 ( 3.928 -1.791 -3.923) 5.834 2.296 ( -2.385 -1.053 3.183) 4.115 2.373 ( 4.446 1.725 -2.426) 5.351 2.605 ( 0.116 0.049 5.116) 5.118 3.005 ( -6.611 1.501 -8.431) 10.819 3.063 ( -1.382 -1.412 -8.154) 8.390 3.222 ( -1.227 -0.020 -2.094) 2.427 3.827 ( -2.702 -0.240 -4.701) 5.428 4.027 ( -0.884 1.390 2.742) 3.199 4.158 ( 0.257 -1.158 4.908) 5.050 4.221 ( 4.917 -0.204 4.210) 6.477 4.482 ( -11.894 0.405 -1.874) 12.048 4.822 ( -0.442 -2.843 -1.961) 3.482 4.840 ( -0.601 4.557 -8.240) 9.435 4.970 ( -4.429 2.941 -1.142) 5.437 5.036 ( -1.502 -6.202 4.574) 7.851 5.170 ( -3.090 -0.129 3.889) 4.969 5.275 ( 2.490 -2.353 2.310) 4.132 5.345 ( 7.470 4.478 1.827) 8.899 5.530 ( 5.593 -0.593 -3.981) 6.891 5.823 ( 3.314 -0.020 11.016) 11.503 6.582 ( 2.176 0.066 -7.435) 7.747 6.940 ( -10.796 0.201 0.759) 10.825 7.118 ( -0.635 -0.803 0.029) 1.024 7.285 ( 0.964 0.474 -3.717) 3.869 7.333 ( 2.522 0.022 -3.136) 4.024 7.405 ( -0.176 -0.214 0.605) 0.665 7.432 ( 1.435 0.248 -0.142) 1.463 7.726 ( -14.850 0.113 11.355) 18.694 7.985 ( -4.315 -0.345 1.738) 4.665 8.034 ( 0.219 0.075 1.500) 1.518 8.361 ( -0.895 -13.525 -6.897) 15.208 8.424 ( 1.290 12.955 -5.933) 14.307 8.719 ( 1.057 -0.654 3.462) 3.678 8.791 ( 3.064 0.069 -0.806) 3.170 8.996 ( 18.782 0.899 -15.346) 24.270 11.207 ( 1.118 0.269 0.564) 1.281 11.290 ( 2.452 -0.168 -0.904) 2.618 13.467 ( -0.116 -0.060 -0.032) 0.135 13.537 ( 3.863 0.051 -5.165) 6.449 15.995 ( 0.343 0.070 0.469) 0.585 16.071 ( -0.326 -0.014 -1.105) 1.152 17.194 ( 0.603 0.004 1.456) 1.576 17.316 ( -0.068 -0.374 -0.837) 0.920 17.337 ( 1.513 0.461 -1.944) 2.506 17.378 ( 0.614 -0.089 -2.495) 2.571 17.868 ( -0.552 -0.090 1.015) 1.159 17.894 ( 1.708 0.114 0.781) 1.882 18.278 ( -15.041 -0.017 16.654) 22.440 18.636 ( -3.763 0.006 -1.246) 3.964 ======================= Grid point 51 (16/39) ======================= q-point: ( 0.29 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.43e-04 3.43e-04 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.765 ( 10.269 -6.132 14.161) 18.536 1.122 ( 13.043 0.559 4.663) 13.863 1.550 ( 4.920 1.875 25.861) 26.392 1.869 ( -0.021 0.284 1.794) 1.817 1.966 ( -3.929 -3.847 -5.489) 7.770 2.289 ( 2.686 -1.207 11.431) 11.804 2.505 ( 5.265 2.914 -2.994) 6.721 2.626 ( 3.869 1.078 4.456) 5.999 2.832 ( -8.714 1.667 -7.900) 11.880 3.044 ( 0.358 -0.889 -9.537) 9.585 3.202 ( -0.225 -0.159 0.586) 0.647 3.777 ( -1.130 -1.157 -0.106) 1.620 4.005 ( -1.668 5.005 5.697) 7.764 4.144 ( -4.177 -3.030 0.685) 5.206 4.263 ( -2.773 -0.035 6.275) 6.861 4.350 ( 4.538 -0.329 4.149) 6.157 4.760 ( -5.247 -1.711 -6.566) 8.578 4.837 ( 0.346 4.821 -2.861) 5.617 4.898 ( -2.369 2.919 -4.647) 5.977 4.993 ( -2.305 -10.233 0.994) 10.536 5.121 ( -1.256 3.135 1.235) 3.596 5.319 ( 1.449 -2.648 -0.638) 3.085 5.421 ( -0.189 3.976 2.759) 4.843 5.711 ( 10.185 -0.906 -2.007) 10.421 5.933 ( 5.689 0.219 8.148) 9.940 6.633 ( -2.941 -0.080 -3.767) 4.779 6.721 ( -3.530 -0.068 -1.128) 3.706 7.094 ( -1.770 -0.660 -0.255) 1.906 7.298 ( 0.138 -0.461 -3.257) 3.293 7.346 ( -1.394 1.914 -2.124) 3.181 7.405 ( 0.274 -0.393 -0.065) 0.484 7.450 ( 0.733 -0.470 -0.309) 0.924 7.568 ( -2.110 -0.360 6.268) 6.624 7.865 ( -6.455 -0.382 2.489) 6.928 8.043 ( 0.540 -0.034 1.902) 1.978 8.346 ( -0.629 -9.473 -8.678) 12.862 8.441 ( 0.463 8.838 -5.296) 10.313 8.725 ( 0.018 -0.506 5.539) 5.562 8.851 ( 2.233 -0.389 -0.769) 2.394 9.253 ( 7.233 1.567 -9.595) 12.117 11.220 ( 0.223 0.495 0.151) 0.563 11.371 ( 4.412 -0.277 -0.451) 4.443 13.464 ( -0.151 -0.082 -0.073) 0.187 13.585 ( 0.848 0.073 -5.176) 5.245 16.007 ( 0.755 0.226 0.161) 0.805 16.061 ( -0.518 -0.088 -0.856) 1.005 17.210 ( 0.841 0.021 1.360) 1.600 17.314 ( -0.154 -0.401 -0.528) 0.681 17.368 ( 1.263 0.720 -2.289) 2.712 17.393 ( 0.674 -0.328 -2.510) 2.620 17.854 ( -0.670 -0.065 2.071) 2.178 17.923 ( -0.158 0.209 5.812) 5.818 18.081 ( -2.865 -0.145 8.671) 9.133 18.531 ( -5.710 0.015 -1.984) 6.044 ======================= Grid point 52 (17/39) ======================= q-point: ( 0.43 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.43e-04 3.43e-04 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.963 ( 6.441 -2.446 10.126) 12.247 1.345 ( 6.921 -0.414 -10.775) 12.813 1.586 ( -0.525 1.974 24.930) 25.013 1.819 ( -5.051 -2.345 -3.371) 6.509 1.889 ( -0.188 0.006 7.555) 7.558 2.343 ( 1.011 -1.321 1.843) 2.483 2.553 ( 2.386 1.572 1.332) 3.153 2.660 ( -6.167 -0.068 -5.342) 8.159 2.754 ( 3.593 1.246 0.649) 3.858 3.083 ( 2.226 -0.005 -6.128) 6.519 3.214 ( 0.814 0.185 2.129) 2.287 3.801 ( 3.053 -2.391 0.552) 3.917 3.943 ( -4.048 4.684 10.223) 11.951 4.016 ( -3.837 0.031 5.989) 7.113 4.326 ( 5.871 -2.935 1.031) 6.644 4.426 ( 0.817 0.535 3.081) 3.232 4.625 ( -5.804 -0.335 -0.564) 5.841 4.847 ( 0.357 0.187 -5.824) 5.838 4.866 ( -0.641 4.299 -1.701) 4.667 4.952 ( -1.304 -6.175 -5.861) 8.613 5.101 ( -0.613 2.050 -0.634) 2.232 5.339 ( 0.448 -1.136 -0.882) 1.507 5.401 ( -0.793 1.386 2.749) 3.179 5.906 ( 7.006 -0.601 -1.101) 7.117 6.009 ( 0.850 0.513 4.680) 4.784 6.455 ( -6.461 -0.593 3.349) 7.301 6.809 ( 4.582 0.465 -4.769) 6.630 7.047 ( -2.055 -0.402 -1.080) 2.356 7.291 ( -0.565 -1.953 -2.249) 3.031 7.321 ( -0.392 2.748 -2.752) 3.909 7.413 ( 0.399 0.096 -1.163) 1.233 7.460 ( -0.025 -0.735 0.245) 0.775 7.557 ( 0.196 -0.074 3.511) 3.518 7.747 ( -3.563 -0.218 3.550) 5.034 8.053 ( 0.293 -0.029 2.417) 2.435 8.335 ( -0.299 -3.177 -10.131) 10.622 8.447 ( 0.131 2.964 -4.898) 5.727 8.725 ( -0.005 -0.217 6.115) 6.119 8.880 ( 0.602 -0.213 -0.967) 1.159 9.351 ( 2.257 0.705 -5.474) 5.963 11.222 ( 0.021 0.217 0.028) 0.219 11.445 ( 1.991 -0.113 -0.019) 1.994 13.461 ( -0.069 -0.039 -0.108) 0.134 13.590 ( -0.031 0.039 -4.074) 4.075 16.023 ( 0.614 0.211 -0.178) 0.673 16.050 ( -0.485 -0.139 -0.438) 0.668 17.225 ( 0.417 0.020 1.297) 1.363 17.311 ( -0.103 -0.168 -0.300) 0.358 17.388 ( 0.524 0.430 -2.122) 2.228 17.403 ( 0.225 -0.273 -2.443) 2.469 17.843 ( -0.263 0.009 3.355) 3.366 17.893 ( -1.247 0.040 9.982) 10.060 18.102 ( 2.218 -0.061 -1.373) 2.609 18.420 ( -3.661 0.014 -2.113) 4.227 ======================= Grid point 57 (18/39) ======================= q-point: ( 0.14 0.14 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.43e-04 3.43e-04 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.796 ( 4.652 19.160 13.893) 24.120 0.911 ( 16.224 7.528 10.432) 20.706 1.437 ( 6.007 4.758 38.484) 39.240 1.911 ( 3.035 -0.695 -2.902) 4.256 1.969 ( 0.325 6.740 -0.280) 6.754 2.305 ( -3.593 1.658 3.106) 5.031 2.370 ( 5.932 -1.877 -0.031) 6.222 2.606 ( 0.103 -0.185 5.083) 5.087 2.957 ( -2.990 -6.603 -9.387) 11.859 3.026 ( -4.014 -0.837 -8.923) 9.820 3.212 ( -0.757 -0.584 -0.613) 1.136 3.799 ( -2.811 -2.000 -2.406) 4.206 3.996 ( -0.194 -3.334 2.724) 4.310 4.218 ( -0.894 5.466 3.483) 6.543 4.228 ( 4.441 1.203 3.483) 5.771 4.413 ( -6.124 -7.717 0.088) 9.852 4.687 ( -5.274 -5.902 3.166) 8.525 4.857 ( -2.390 -2.654 -7.870) 8.643 4.922 ( -0.855 -3.430 -1.744) 3.942 5.014 ( -4.199 0.795 -1.241) 4.450 5.229 ( -1.562 0.583 6.149) 6.371 5.280 ( 2.869 3.926 1.714) 5.156 5.449 ( 10.624 3.887 -0.477) 11.322 5.566 ( 2.191 5.014 -4.069) 6.819 5.874 ( 5.257 5.203 9.990) 12.430 6.598 ( 1.769 1.535 -7.486) 7.844 6.886 ( -6.714 -6.980 1.555) 9.809 7.012 ( -5.005 -3.678 -0.158) 6.213 7.309 ( 0.319 -0.105 -2.813) 2.833 7.354 ( 1.741 0.837 -2.636) 3.268 7.412 ( -0.301 0.534 0.511) 0.798 7.455 ( 2.009 1.573 -1.388) 2.905 7.644 ( -5.952 -5.540 9.373) 12.408 7.974 ( -3.275 -1.881 1.308) 3.997 7.999 ( -1.182 -1.978 1.805) 2.927 8.202 ( -5.462 -1.769 -6.258) 8.493 8.567 ( 3.469 1.171 -1.835) 4.096 8.812 ( 1.726 3.069 -0.738) 3.597 8.844 ( 4.697 5.383 1.174) 7.240 9.046 ( 8.329 5.010 -15.359) 18.176 11.234 ( 2.482 1.602 0.678) 3.031 11.303 ( 1.382 2.013 -0.992) 2.636 13.454 ( -0.672 -0.578 0.168) 0.903 13.573 ( 2.058 1.981 -5.803) 6.468 15.997 ( 0.365 0.168 0.514) 0.653 16.068 ( -0.251 -0.199 -1.045) 1.093 17.201 ( 0.693 0.679 1.412) 1.713 17.323 ( -0.284 0.823 -0.959) 1.295 17.342 ( 1.257 -0.034 -1.882) 2.263 17.388 ( 0.757 0.949 -2.614) 2.882 17.881 ( -0.200 0.563 1.932) 2.022 17.892 ( 1.180 0.319 0.531) 1.333 18.161 ( -7.801 -7.716 16.714) 19.993 18.596 ( -3.620 -3.634 -1.585) 5.369 ======================= Grid point 58 (19/39) ======================= q-point: ( 0.29 0.14 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.43e-04 3.43e-04 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.971 ( 11.309 19.274 10.749) 24.797 1.168 ( 9.468 3.633 3.832) 10.841 1.587 ( 5.383 2.458 21.963) 22.747 1.913 ( -4.046 2.385 -5.637) 7.337 1.979 ( 0.510 6.389 5.419) 8.393 2.255 ( 0.099 -1.711 8.513) 8.684 2.531 ( 5.625 -0.831 -3.846) 6.864 2.630 ( 4.035 -1.172 5.044) 6.564 2.826 ( -8.817 -2.272 -5.300) 10.535 2.992 ( 1.129 -3.652 -11.157) 11.794 3.208 ( 1.070 1.097 2.659) 3.068 3.737 ( -2.219 -2.101 1.301) 3.321 4.023 ( 1.927 -3.594 -0.793) 4.154 4.168 ( -3.916 5.811 3.926) 8.033 4.250 ( -5.723 -1.921 6.799) 9.092 4.348 ( 5.195 0.491 3.494) 6.280 4.624 ( -1.517 -11.853 3.891) 12.567 4.759 ( -5.945 -3.192 -4.516) 8.119 4.881 ( -3.023 -2.362 -5.059) 6.349 4.974 ( 0.182 0.242 -5.892) 5.900 5.182 ( -1.725 3.543 2.074) 4.453 5.342 ( 1.805 0.509 3.046) 3.577 5.543 ( -0.844 8.679 -2.679) 9.122 5.714 ( 10.584 1.134 -1.601) 10.764 6.024 ( 7.079 8.046 6.360) 12.462 6.611 ( -6.582 -2.256 -0.695) 6.992 6.724 ( 0.031 0.542 -2.300) 2.363 6.965 ( -1.082 -8.325 -1.395) 8.510 7.285 ( -2.468 -0.874 -1.439) 2.988 7.387 ( -0.459 0.900 -2.875) 3.047 7.394 ( 0.006 -1.714 -0.166) 1.722 7.474 ( 0.122 2.203 -0.203) 2.216 7.561 ( -0.915 -0.117 5.256) 5.336 7.858 ( -6.386 -0.269 2.295) 6.791 7.994 ( 0.201 -3.929 1.067) 4.076 8.154 ( -0.317 -5.991 -6.035) 8.510 8.594 ( 0.034 2.727 0.389) 2.755 8.831 ( 0.040 5.810 -1.547) 6.013 8.885 ( 1.270 7.139 -0.327) 7.258 9.248 ( 7.723 -1.901 -9.304) 12.241 11.269 ( 0.561 3.825 0.122) 3.868 11.369 ( 4.316 0.148 -0.488) 4.346 13.444 ( -0.294 -1.305 0.202) 1.353 13.600 ( 0.472 0.876 -4.945) 5.044 16.011 ( 0.915 0.173 0.148) 0.942 16.060 ( -0.526 -0.050 -0.806) 0.964 17.220 ( 0.966 0.874 1.320) 1.854 17.317 ( -0.150 0.694 -0.655) 0.966 17.368 ( 0.981 -0.464 -1.948) 2.230 17.406 ( 0.846 1.209 -2.586) 2.977 17.866 ( -0.733 1.004 3.162) 3.397 17.920 ( 0.067 -0.208 4.616) 4.621 18.050 ( -1.323 -2.294 7.153) 7.627 18.494 ( -5.522 -3.315 -2.125) 6.782 ======================= Grid point 59 (20/39) ======================= q-point: ( 0.43 0.14 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.43e-04 3.43e-04 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.224 ( 10.237 20.360 6.193) 23.616 1.339 ( 5.651 0.506 -5.072) 7.610 1.613 ( -2.819 2.617 20.741) 21.095 1.811 ( -2.355 1.474 -4.468) 5.261 1.984 ( 0.168 7.838 8.686) 11.700 2.292 ( 2.505 -3.013 0.095) 3.920 2.577 ( 1.455 0.247 0.486) 1.553 2.638 ( -7.854 -3.181 -2.564) 8.853 2.732 ( 2.242 -2.211 -2.021) 3.742 3.027 ( 1.242 -4.891 -4.151) 6.534 3.257 ( 2.034 3.726 3.489) 5.495 3.731 ( 1.875 -3.244 2.376) 4.437 3.986 ( -4.589 -0.752 4.058) 6.172 4.071 ( -5.662 4.798 6.653) 9.967 4.259 ( 7.339 -2.967 2.046) 8.176 4.446 ( 2.059 1.077 3.113) 3.885 4.595 ( -1.532 -7.305 2.074) 7.746 4.639 ( -3.655 -7.796 1.066) 8.676 4.828 ( -1.669 -2.905 -7.066) 7.820 4.986 ( 0.713 -0.519 -7.347) 7.399 5.153 ( -1.072 3.772 -0.932) 4.030 5.357 ( -0.135 -1.792 4.711) 5.042 5.522 ( -0.645 11.338 -4.205) 12.109 5.913 ( 6.900 1.220 -1.423) 7.150 6.115 ( 1.017 8.821 2.703) 9.282 6.436 ( -5.055 -1.023 4.794) 7.042 6.818 ( 3.916 0.334 -4.133) 5.704 6.940 ( -0.876 -8.112 -2.160) 8.440 7.234 ( -1.304 -2.206 -0.473) 2.606 7.341 ( -2.583 -1.392 -2.451) 3.824 7.411 ( 0.636 -1.698 -1.472) 2.336 7.486 ( 0.861 2.685 0.554) 2.874 7.564 ( 0.456 0.796 2.170) 2.356 7.744 ( -3.246 -0.012 3.461) 4.745 8.000 ( 0.228 -4.393 1.261) 4.576 8.161 ( 0.743 -7.317 -6.552) 9.850 8.586 ( -0.614 3.654 -0.143) 3.708 8.834 ( 0.454 7.655 -0.782) 7.708 8.904 ( 0.385 4.763 -0.756) 4.838 9.349 ( 1.782 -0.860 -5.872) 6.196 11.271 ( -0.221 4.125 -0.047) 4.132 11.445 ( 2.205 0.146 -0.056) 2.211 13.441 ( -0.046 -1.543 0.195) 1.556 13.602 ( -0.089 0.779 -4.086) 4.160 16.029 ( 0.546 0.353 -0.273) 0.705 16.048 ( -0.427 -0.038 -0.373) 0.568 17.237 ( 0.444 1.044 1.259) 1.695 17.317 ( 0.134 0.705 -0.430) 0.836 17.380 ( 0.090 -0.596 -1.814) 1.912 17.420 ( 0.428 1.268 -2.492) 2.829 17.855 ( -0.285 0.954 3.936) 4.060 17.896 ( -1.080 0.465 8.168) 8.252 18.084 ( 2.375 -1.590 -1.276) 3.130 18.387 ( -3.608 -3.064 -2.116) 5.185 ======================= Grid point 60 (21/39) ======================= q-point: (-0.43 0.14 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.43e-04 3.43e-04 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.262 ( -6.715 16.594 7.248) 19.313 1.364 ( -4.275 2.826 -10.192) 11.408 1.548 ( -1.216 1.236 22.315) 22.382 1.910 ( 10.414 6.026 -4.374) 12.802 1.976 ( -1.118 7.475 7.567) 10.695 2.342 ( 1.091 -1.165 1.836) 2.433 2.504 ( -4.136 -4.040 0.576) 5.810 2.632 ( 1.626 -3.958 -0.520) 4.310 2.712 ( -2.023 -0.357 -2.662) 3.363 3.022 ( -1.558 -5.450 -2.887) 6.361 3.252 ( -1.922 3.611 0.864) 4.181 3.787 ( 1.392 -3.279 1.084) 3.723 3.894 ( -2.796 0.655 8.350) 8.830 4.020 ( 3.164 0.268 5.904) 6.704 4.370 ( -3.120 1.149 1.040) 3.484 4.426 ( 0.406 0.249 1.991) 2.047 4.594 ( 0.105 -8.346 -1.473) 8.476 4.644 ( 5.491 -5.655 4.211) 8.937 4.819 ( 0.798 -2.942 -6.517) 7.194 5.002 ( 0.714 -2.994 -5.677) 6.458 5.147 ( 0.865 5.519 -1.473) 5.778 5.350 ( -0.294 -2.982 4.048) 5.036 5.514 ( -0.393 11.944 -3.468) 12.444 5.923 ( -5.985 0.881 -1.432) 6.217 6.109 ( -1.323 9.433 3.078) 10.011 6.455 ( 6.222 -0.716 3.575) 7.212 6.796 ( -4.529 -0.945 -5.610) 7.272 6.958 ( 1.264 -7.062 0.428) 7.187 7.245 ( 2.105 -2.614 -1.125) 3.540 7.301 ( -0.474 -1.639 -2.675) 3.172 7.424 ( 0.514 -0.751 -1.128) 1.449 7.498 ( 0.070 2.314 0.047) 2.315 7.566 ( -0.411 0.870 1.785) 2.027 7.751 ( 3.851 0.133 3.798) 5.411 8.001 ( -0.187 -4.472 1.799) 4.824 8.180 ( 0.900 -8.163 -7.355) 11.024 8.574 ( -0.379 4.482 -0.995) 4.607 8.851 ( 1.120 9.912 -0.443) 9.985 8.899 ( -0.868 2.879 -0.943) 3.151 9.326 ( -3.759 -1.311 -4.989) 6.383 11.264 ( -0.411 3.946 0.082) 3.968 11.450 ( -1.810 0.312 -0.063) 1.838 13.442 ( 0.127 -1.541 0.224) 1.562 13.601 ( 0.008 0.773 -4.138) 4.209 16.022 ( -0.820 0.187 -0.019) 0.841 16.053 ( 0.538 0.115 -0.535) 0.767 17.236 ( -0.493 1.019 1.259) 1.694 17.323 ( 0.413 0.917 -0.462) 1.107 17.372 ( -0.759 -0.697 -1.736) 2.018 17.422 ( -0.278 1.177 -2.515) 2.790 17.855 ( 0.316 0.941 3.919) 4.042 17.895 ( 0.889 0.445 8.006) 8.068 18.086 ( -2.195 -1.542 -1.069) 2.887 18.386 ( 3.582 -3.076 -2.139) 5.184 ======================= Grid point 61 (22/39) ======================= q-point: (-0.29 0.14 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.43e-04 3.43e-04 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.081 ( -8.903 15.218 7.399) 19.121 1.158 ( -13.448 4.321 5.319) 15.093 1.532 ( -2.304 2.368 19.557) 19.834 1.933 ( -2.359 5.239 4.075) 7.044 2.089 ( 1.081 7.007 -5.422) 8.926 2.311 ( -0.993 1.413 8.912) 9.078 2.403 ( -6.158 -6.776 2.964) 9.624 2.595 ( 0.100 -1.559 4.637) 4.893 2.800 ( 7.183 -0.459 -11.413) 13.492 3.004 ( 0.533 -4.683 -6.520) 8.045 3.214 ( -1.049 1.111 0.221) 1.544 3.772 ( -0.149 -1.857 -0.857) 2.051 3.923 ( 3.270 -1.523 6.258) 7.223 4.179 ( 9.969 -0.441 4.109) 10.791 4.284 ( -3.006 2.410 3.656) 5.312 4.356 ( -5.749 0.122 2.710) 6.357 4.615 ( 1.787 -10.954 0.486) 11.110 4.783 ( 5.236 -1.726 -6.421) 8.464 4.854 ( 2.534 -1.784 -2.047) 3.714 5.015 ( 0.473 -4.446 -2.761) 5.255 5.187 ( 2.551 5.523 1.861) 6.362 5.344 ( -0.809 -2.993 2.705) 4.115 5.497 ( -1.286 11.498 -2.214) 11.780 5.741 ( -9.819 1.445 -2.582) 10.255 6.019 ( -6.832 8.229 6.779) 12.663 6.617 ( 4.165 -1.921 -3.484) 5.759 6.722 ( 2.108 0.217 -1.847) 2.811 6.977 ( 0.854 -8.664 1.236) 8.793 7.292 ( 1.433 -1.001 -2.166) 2.783 7.327 ( 2.534 -0.340 -2.317) 3.450 7.427 ( -0.403 0.106 -0.653) 0.774 7.485 ( -1.249 2.331 -1.670) 3.127 7.567 ( 1.389 -0.517 5.375) 5.575 7.870 ( 6.245 -0.063 2.532) 6.739 7.994 ( -0.361 -4.208 1.926) 4.642 8.193 ( 0.234 -8.535 -7.283) 11.223 8.571 ( 0.073 4.818 -1.363) 5.008 8.865 ( -1.758 5.259 0.320) 5.554 8.878 ( 0.486 8.576 -1.947) 8.808 9.201 ( -7.589 -2.445 -7.390) 10.871 11.254 ( -0.525 3.604 0.336) 3.657 11.379 ( -4.265 0.452 -0.470) 4.315 13.446 ( 0.263 -1.341 0.251) 1.389 13.598 ( -0.432 0.903 -5.033) 5.132 16.006 ( -0.668 0.202 0.375) 0.792 16.062 ( 0.353 -0.034 -0.862) 0.932 17.219 ( -0.927 0.866 1.323) 1.833 17.332 ( 0.267 1.095 -0.718) 1.336 17.351 ( -1.077 -0.661 -1.789) 2.191 17.409 ( -0.890 1.012 -2.647) 2.971 17.869 ( 0.876 1.055 2.760) 3.082 17.914 ( -0.109 -0.281 4.993) 5.002 18.054 ( 1.196 -2.261 7.212) 7.652 18.494 ( 5.541 -3.315 -2.147) 6.804 ======================= Grid point 65 (23/39) ======================= q-point: ( 0.29 0.29 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.43e-04 3.43e-04 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.270 ( 5.617 6.109 1.682) 8.468 1.317 ( 9.819 11.362 9.269) 17.647 1.661 ( 6.915 3.327 6.783) 10.242 2.024 ( 0.953 6.496 2.085) 6.888 2.175 ( -1.846 10.747 5.719) 12.313 2.238 ( -3.585 0.889 3.843) 5.330 2.424 ( 7.182 -9.768 -0.242) 12.127 2.570 ( -0.836 -3.421 2.334) 4.225 2.790 ( -2.891 -0.878 -4.129) 5.117 2.896 ( -2.560 -4.348 -6.944) 8.584 3.265 ( 4.245 4.280 3.267) 6.857 3.720 ( -2.076 1.064 0.911) 2.504 3.950 ( 3.398 -2.548 1.006) 4.365 4.142 ( -2.466 -7.944 5.940) 10.221 4.290 ( -4.144 4.179 3.285) 6.740 4.389 ( 3.820 3.703 2.116) 5.726 4.430 ( -4.918 -4.630 7.136) 9.826 4.690 ( -6.195 -4.938 -6.766) 10.418 4.806 ( -2.928 -3.957 -0.352) 4.935 4.968 ( -0.394 -0.388 -5.838) 5.864 5.228 ( -0.771 0.565 0.650) 1.156 5.307 ( -0.611 -2.438 0.564) 2.576 5.746 ( 10.689 2.695 -2.153) 11.232 5.766 ( 1.535 9.624 -2.919) 10.174 6.232 ( 9.673 9.917 2.974) 14.169 6.522 ( -6.938 -6.131 1.852) 9.442 6.747 ( 2.564 1.352 -4.032) 4.966 6.828 ( -4.344 -3.276 -0.127) 5.442 7.252 ( -2.919 -2.438 -0.815) 3.890 7.320 ( -0.580 -4.410 -1.402) 4.663 7.386 ( -3.526 -0.949 -2.020) 4.173 7.518 ( 0.954 1.552 1.572) 2.406 7.569 ( 1.015 1.115 1.251) 1.958 7.841 ( -3.883 -2.418 2.681) 5.302 7.906 ( -2.242 -3.140 1.879) 4.292 8.075 ( -2.897 -1.959 -6.757) 7.608 8.618 ( 0.754 0.348 3.382) 3.482 8.887 ( 0.612 1.731 -1.950) 2.678 9.102 ( 4.296 7.640 -3.285) 9.361 9.208 ( 5.449 0.215 -7.001) 8.874 11.348 ( 3.930 2.077 0.401) 4.463 11.393 ( 1.314 2.947 -0.629) 3.287 13.421 ( -0.877 -0.804 0.623) 1.343 13.612 ( 0.394 0.319 -4.535) 4.564 16.018 ( 0.894 0.505 0.169) 1.040 16.059 ( -0.319 -0.085 -0.739) 0.810 17.243 ( 1.224 1.160 1.246) 2.097 17.339 ( -0.278 1.141 -0.944) 1.507 17.357 ( 0.884 -0.569 -1.249) 1.632 17.431 ( 0.973 1.050 -2.580) 2.951 17.875 ( -0.307 -0.250 6.788) 6.799 17.932 ( 1.325 0.918 0.401) 1.661 18.011 ( -0.854 -0.477 4.146) 4.260 18.400 ( -5.123 -5.155 -2.298) 7.622 ======================= Grid point 66 (24/39) ======================= q-point: ( 0.43 0.29 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.43e-04 3.43e-04 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.383 ( 4.242 4.479 -1.146) 6.275 1.519 ( 6.117 6.332 12.885) 15.606 1.791 ( 6.530 9.365 0.861) 11.449 1.890 ( -8.359 7.397 -1.935) 11.328 2.168 ( 1.170 6.351 7.764) 10.099 2.249 ( 2.346 1.531 1.378) 3.122 2.476 ( -3.926 -10.541 -3.557) 11.798 2.548 ( -0.300 -3.339 0.979) 3.492 2.723 ( -0.978 1.143 -1.499) 2.124 2.894 ( 0.207 -6.909 -0.616) 6.940 3.374 ( 3.982 7.210 5.022) 9.646 3.709 ( 1.425 2.052 0.720) 2.600 3.962 ( -3.467 -1.060 2.202) 4.241 4.136 ( -3.006 -2.017 1.812) 4.049 4.218 ( 4.969 -0.106 4.321) 6.586 4.357 ( -2.332 -7.006 8.434) 11.210 4.459 ( 0.025 -0.332 2.467) 2.490 4.592 ( -0.943 -1.976 -1.400) 2.599 4.739 ( -2.860 -5.050 -2.010) 6.142 4.967 ( -0.064 -0.771 -6.931) 6.974 5.207 ( -0.573 1.227 -2.947) 3.243 5.294 ( -0.744 -3.299 1.072) 3.548 5.780 ( 0.521 11.632 -3.471) 12.150 5.951 ( 6.511 2.204 -2.464) 7.302 6.304 ( -2.993 4.347 0.054) 5.278 6.444 ( 1.303 4.281 4.636) 6.443 6.772 ( -1.615 -5.663 -1.302) 6.031 6.827 ( 3.920 0.350 -3.872) 5.521 7.185 ( -2.295 -2.822 0.498) 3.672 7.276 ( -3.332 -4.951 0.147) 5.969 7.341 ( -0.064 -3.611 -3.013) 4.704 7.535 ( 0.529 1.476 3.410) 3.753 7.598 ( 1.365 2.414 -1.938) 3.384 7.746 ( -3.209 0.168 3.624) 4.844 7.890 ( -0.204 -5.688 1.464) 5.876 8.046 ( -0.305 -3.560 -6.567) 7.476 8.623 ( -0.040 0.717 4.283) 4.342 8.900 ( 0.612 1.606 -2.095) 2.710 9.125 ( 0.215 10.892 -4.283) 11.706 9.323 ( 2.750 -1.295 -5.846) 6.589 11.375 ( -0.067 5.007 -0.095) 5.009 11.450 ( 2.269 0.288 -0.133) 2.291 13.409 ( -0.231 -1.217 0.776) 1.462 13.616 ( 0.045 0.568 -4.171) 4.209 16.038 ( 0.756 0.397 -0.279) 0.898 16.049 ( -0.495 0.162 -0.433) 0.678 17.264 ( 0.584 1.412 1.210) 1.949 17.336 ( 0.123 0.981 -0.724) 1.225 17.368 ( 0.094 -0.523 -1.241) 1.350 17.447 ( 0.420 1.127 -2.503) 2.777 17.871 ( -0.071 0.428 6.167) 6.182 17.929 ( -0.761 2.717 2.692) 3.900 18.042 ( 2.345 -2.066 -0.567) 3.177 18.299 ( -3.501 -4.898 -2.002) 6.345 ======================= Grid point 67 (25/39) ======================= q-point: (-0.43 0.29 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.43e-04 3.43e-04 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.392 ( -3.918 4.202 0.917) 5.818 1.501 ( -6.130 5.827 11.392) 14.189 1.723 ( -3.826 9.895 -0.145) 10.610 2.042 ( 9.223 5.311 -2.086) 10.845 2.185 ( 3.273 9.283 5.500) 11.276 2.297 ( -1.055 -4.489 1.617) 4.887 2.358 ( -3.954 -6.121 -2.333) 7.652 2.544 ( -1.125 -3.673 3.685) 5.323 2.737 ( 2.674 1.821 -2.802) 4.280 2.877 ( -1.478 -7.242 -0.033) 7.391 3.367 ( -4.112 7.248 3.336) 8.976 3.751 ( 0.274 0.818 0.695) 1.107 3.926 ( 0.543 2.091 4.804) 5.267 4.025 ( -1.260 -0.261 3.335) 3.574 4.328 ( -0.547 -9.655 5.443) 11.097 4.392 ( 2.930 0.467 1.569) 3.356 4.444 ( 1.478 -1.597 2.606) 3.395 4.580 ( 0.531 -3.059 0.903) 3.233 4.736 ( 2.548 -4.484 -1.859) 5.482 4.964 ( -0.067 -0.719 -6.582) 6.622 5.214 ( 1.132 1.119 -2.760) 3.186 5.282 ( -0.073 -2.844 0.475) 2.884 5.778 ( -0.833 11.984 -3.202) 12.432 5.949 ( -6.045 1.571 -1.931) 6.538 6.330 ( 3.957 6.177 -0.124) 7.337 6.434 ( -1.751 1.646 3.384) 4.150 6.752 ( -0.117 -2.822 -2.035) 3.481 6.846 ( -2.369 -1.986 -2.226) 3.809 7.188 ( 2.554 -3.189 0.147) 4.088 7.250 ( 1.487 -3.327 -0.515) 3.681 7.358 ( 1.360 -4.448 -2.174) 5.134 7.536 ( -0.383 1.203 3.424) 3.649 7.601 ( -1.261 2.311 -2.355) 3.532 7.752 ( 3.751 0.000 3.994) 5.479 7.886 ( -0.095 -5.823 1.604) 6.041 8.051 ( 0.623 -3.973 -6.916) 8.000 8.622 ( -0.091 0.916 4.062) 4.165 8.907 ( -0.138 0.968 -2.222) 2.427 9.132 ( 0.567 11.258 -4.539) 12.152 9.305 ( -4.289 -0.664 -5.201) 6.774 11.368 ( -0.528 5.160 -0.007) 5.187 11.456 ( -1.760 0.239 -0.165) 1.784 13.410 ( 0.261 -1.252 0.785) 1.500 13.616 ( -0.078 0.606 -4.191) 4.235 16.032 ( -0.736 0.650 -0.104) 0.987 16.054 ( 0.412 -0.016 -0.567) 0.701 17.264 ( -0.618 1.439 1.202) 1.974 17.344 ( 0.553 0.909 -0.753) 1.304 17.360 ( -0.770 -0.431 -1.188) 1.480 17.447 ( -0.394 1.090 -2.508) 2.763 17.871 ( 0.068 0.446 6.228) 6.244 17.928 ( 0.637 2.734 2.436) 3.717 18.044 ( -2.205 -2.117 -0.345) 3.076 18.299 ( 3.487 -4.882 -2.026) 6.332 ======================= Grid point 73 (26/39) ======================= q-point: ( 0.43 0.43 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.43e-04 3.43e-04 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.505 ( 4.820 5.094 5.309) 8.796 1.622 ( 4.037 3.469 14.509) 15.454 1.892 ( 7.627 3.309 -8.821) 12.122 2.030 ( -8.968 1.286 -6.044) 10.891 2.140 ( -1.280 -5.731 -2.984) 6.587 2.319 ( 1.491 1.280 2.142) 2.907 2.351 ( 1.390 0.509 5.370) 5.570 2.472 ( -2.576 -2.444 0.709) 3.621 2.758 ( -1.832 1.330 2.659) 3.492 2.774 ( -0.050 -3.277 2.088) 3.886 3.535 ( 6.617 6.315 4.740) 10.302 3.807 ( 3.586 5.276 -1.791) 6.625 3.960 ( -5.646 1.172 1.740) 6.023 3.976 ( 1.473 -8.594 3.362) 9.345 4.225 ( 2.070 1.758 6.078) 6.657 4.335 ( -7.650 -2.679 4.070) 9.070 4.408 ( 0.500 -1.778 3.118) 3.624 4.571 ( 2.261 1.296 1.230) 2.882 4.643 ( -4.125 -3.710 1.676) 5.796 4.955 ( -0.250 -0.303 -7.417) 7.427 5.216 ( -0.399 -0.195 -4.807) 4.828 5.244 ( -0.788 -1.034 -1.121) 1.717 5.984 ( 2.198 6.259 -2.998) 7.279 5.993 ( 6.271 1.776 -3.754) 7.521 6.270 ( -4.968 -4.011 4.884) 8.039 6.532 ( 1.465 0.919 -5.501) 5.767 6.778 ( 4.389 4.479 1.028) 6.354 6.843 ( 1.281 1.429 -3.842) 4.295 7.113 ( -3.235 -3.399 1.137) 4.829 7.156 ( -4.335 -4.534 3.762) 7.314 7.289 ( -1.523 -1.323 -2.881) 3.518 7.553 ( 0.405 0.397 4.066) 4.106 7.655 ( 2.510 2.588 -3.279) 4.873 7.744 ( -1.381 -1.028 4.315) 4.646 7.781 ( -2.787 -3.136 1.089) 4.334 8.002 ( -0.925 -0.883 -7.174) 7.287 8.631 ( 0.115 0.102 5.338) 5.340 8.924 ( 0.503 0.580 -2.283) 2.408 9.292 ( 1.537 3.432 -5.506) 6.667 9.304 ( 2.347 0.337 -5.778) 6.245 11.452 ( 1.907 1.058 -0.088) 2.183 11.460 ( 0.431 1.266 -0.243) 1.359 13.392 ( -0.408 -0.403 1.115) 1.253 13.625 ( 0.231 0.224 -4.216) 4.228 16.046 ( 0.531 0.341 -0.363) 0.728 16.052 ( -0.198 -0.019 -0.499) 0.537 17.289 ( 0.764 0.746 1.239) 1.636 17.354 ( -0.121 0.553 -0.941) 1.098 17.357 ( 0.243 -0.418 -0.916) 1.036 17.464 ( 0.450 0.453 -2.487) 2.567 17.878 ( 0.251 0.246 5.268) 5.279 17.991 ( 1.682 1.557 0.333) 2.316 18.012 ( 0.123 0.265 0.449) 0.536 18.198 ( -3.695 -3.708 -1.577) 5.467 ======================= Grid point 98 (27/39) ======================= q-point: ( 0.00 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.43e-04 3.43e-04 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.039 ( 0.000 0.000 24.215) 24.215 1.039 ( 0.000 0.000 24.215) 24.215 1.633 ( 0.000 -0.000 -18.889) 18.889 1.633 ( 0.000 0.000 -18.889) 18.889 2.361 ( 0.000 0.000 2.713) 2.713 2.361 ( -0.000 0.000 2.713) 2.713 2.392 ( -0.000 0.000 40.920) 40.920 2.727 ( 0.000 0.000 3.589) 3.589 2.963 ( 0.000 -0.000 -3.107) 3.107 2.963 ( 0.000 0.000 -3.107) 3.107 3.157 ( 0.000 0.000 -0.258) 0.258 3.497 ( 0.000 0.000 -24.900) 24.900 4.133 ( -0.000 0.000 6.138) 6.138 4.286 ( 0.000 0.000 4.091) 4.091 4.286 ( 0.000 0.000 4.091) 4.091 4.327 ( 0.000 0.000 -12.853) 12.853 4.785 ( 0.000 0.000 -1.503) 1.503 4.785 ( 0.000 0.000 -1.503) 1.503 5.178 ( -0.000 0.000 3.636) 3.636 5.178 ( -0.000 0.000 3.636) 3.636 5.193 ( 0.000 0.000 3.544) 3.544 5.245 ( 0.000 0.000 -0.151) 0.151 5.296 ( 0.000 0.000 0.454) 0.454 5.363 ( 0.000 0.000 -4.761) 4.761 6.073 ( 0.000 0.000 13.767) 13.767 6.352 ( 0.000 0.000 -11.862) 11.862 7.111 ( 0.000 0.000 1.033) 1.033 7.129 ( 0.000 0.000 -0.633) 0.633 7.210 ( 0.000 0.000 -1.575) 1.575 7.210 ( 0.000 0.000 -1.575) 1.575 7.396 ( 0.000 -0.000 -0.918) 0.918 7.396 ( 0.000 0.000 -0.918) 0.918 8.083 ( 0.000 0.000 2.727) 2.727 8.083 ( 0.000 0.000 2.727) 2.727 8.192 ( 0.000 0.000 0.906) 0.906 8.255 ( -0.000 0.000 -5.068) 5.068 8.290 ( 0.000 -0.000 -3.936) 3.936 8.290 ( 0.000 0.000 -3.936) 3.936 8.807 ( 0.000 0.000 1.738) 1.738 8.812 ( 0.000 0.000 1.011) 1.011 11.211 ( 0.000 0.000 1.276) 1.276 11.241 ( 0.000 0.000 -1.453) 1.453 13.468 ( 0.000 0.000 -0.009) 0.009 13.468 ( 0.000 0.000 -0.009) 0.009 16.011 ( 0.000 0.000 1.223) 1.223 16.043 ( 0.000 0.000 -1.613) 1.613 17.234 ( -0.000 0.000 2.865) 2.865 17.298 ( 0.000 -0.000 -0.576) 0.576 17.298 ( -0.000 0.000 -0.576) 0.576 17.304 ( 0.000 0.000 -3.463) 3.463 17.886 ( 0.000 0.000 0.353) 0.353 17.886 ( 0.000 0.000 0.353) 0.353 18.595 ( 0.000 0.000 2.818) 2.818 18.648 ( 0.000 0.000 -1.997) 1.997 ======================= Grid point 99 (28/39) ======================= q-point: ( 0.14 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.43e-04 3.43e-04 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.061 ( 1.899 -1.831 21.683) 21.843 1.159 ( 5.885 0.278 19.424) 20.298 1.619 ( -0.414 -2.487 -19.605) 19.767 1.704 ( 7.963 3.575 -13.598) 16.158 2.226 ( -5.668 -0.447 17.303) 18.213 2.371 ( 0.859 -0.853 0.658) 1.378 2.543 ( 6.964 0.694 21.947) 23.036 2.721 ( -0.552 0.389 4.208) 4.261 2.858 ( -7.687 3.505 -3.937) 9.321 2.912 ( -4.020 -4.298 -5.585) 8.114 3.201 ( 2.715 1.428 3.023) 4.307 3.561 ( 5.349 -0.490 -19.998) 20.706 4.089 ( -2.465 1.306 3.427) 4.419 4.202 ( -3.672 -3.996 -3.590) 6.507 4.325 ( 2.729 2.811 4.331) 5.840 4.392 ( 2.266 -0.198 -1.771) 2.883 4.751 ( -3.169 0.014 0.087) 3.170 4.787 ( 0.212 0.609 -2.186) 2.279 4.972 ( -10.120 3.202 0.745) 10.640 5.129 ( -3.493 -10.337 2.275) 11.146 5.214 ( -3.176 5.788 1.532) 6.777 5.282 ( 0.300 -0.356 -0.737) 0.872 5.400 ( 8.100 1.533 2.601) 8.644 5.454 ( 7.508 -0.499 -2.818) 8.035 6.092 ( 1.836 -0.251 13.146) 13.276 6.375 ( 2.729 0.377 -11.387) 11.716 6.959 ( -10.131 1.064 0.730) 10.213 7.109 ( -1.088 -3.283 -0.635) 3.516 7.238 ( 1.944 2.630 -0.653) 3.335 7.279 ( 2.416 -0.425 -1.725) 2.999 7.396 ( -0.147 -0.259 -0.615) 0.683 7.406 ( 0.642 0.186 -1.505) 1.647 7.881 ( -13.120 0.891 3.935) 13.726 8.026 ( -4.602 -0.333 1.217) 4.772 8.090 ( 0.612 -0.185 3.114) 3.179 8.225 ( -1.170 -10.837 -4.324) 11.726 8.312 ( 0.996 11.856 -3.921) 12.527 8.633 ( 13.475 -1.652 -5.511) 14.651 8.813 ( 0.353 -0.237 1.394) 1.457 8.887 ( 7.708 0.364 -0.179) 7.718 11.221 ( 0.297 0.222 0.606) 0.711 11.270 ( 3.261 -0.204 -0.717) 3.345 13.466 ( -0.137 -0.052 -0.012) 0.147 13.483 ( 1.176 0.054 -0.916) 1.492 16.012 ( 0.133 0.014 1.136) 1.144 16.042 ( -0.079 -0.005 -1.471) 1.473 17.240 ( 0.495 0.005 2.788) 2.832 17.298 ( 0.105 -0.268 -1.166) 1.201 17.308 ( 0.869 0.501 -0.921) 1.362 17.314 ( 0.796 -0.238 -2.525) 2.658 17.889 ( 0.256 -0.049 0.713) 0.759 17.903 ( 1.602 0.068 0.087) 1.606 18.493 ( -8.341 -0.049 6.190) 10.387 18.590 ( -5.039 0.029 -3.138) 5.936 ======================= Grid point 100 (29/39) ======================= q-point: ( 0.29 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.43e-04 3.43e-04 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.081 ( -1.745 -1.455 5.362) 5.823 1.216 ( 3.041 -2.950 15.500) 16.069 1.638 ( 2.261 -2.480 -17.364) 17.685 1.924 ( 9.209 6.122 1.789) 11.202 2.132 ( -3.526 -1.032 15.188) 15.626 2.377 ( -1.369 0.568 -7.836) 7.975 2.596 ( -1.786 -6.788 14.628) 16.225 2.672 ( -7.250 2.873 -0.810) 7.840 2.785 ( 2.619 3.927 3.199) 5.702 2.860 ( 2.950 -2.098 -7.156) 8.019 3.257 ( 2.411 3.395 5.270) 6.717 3.684 ( 5.569 -1.651 -8.132) 9.994 4.087 ( 2.585 1.284 2.336) 3.714 4.154 ( -1.013 -3.715 -1.913) 4.300 4.390 ( 3.623 1.089 1.711) 4.152 4.411 ( 0.075 1.580 2.651) 3.087 4.638 ( -7.248 1.592 2.375) 7.792 4.785 ( -1.538 2.695 -6.004) 6.758 4.821 ( -2.906 0.078 -0.171) 2.912 4.993 ( -8.425 -9.438 -1.984) 12.806 5.167 ( -1.264 3.811 2.598) 4.782 5.283 ( -0.126 -0.324 -1.493) 1.533 5.473 ( 0.484 1.013 1.438) 1.824 5.684 ( 11.516 -0.107 -0.507) 11.528 6.129 ( 0.832 -0.872 8.133) 8.221 6.495 ( 8.387 1.824 -6.768) 10.931 6.736 ( -10.107 0.359 1.275) 10.193 7.076 ( -2.211 -3.704 -1.000) 4.428 7.265 ( 0.248 1.185 0.390) 1.272 7.301 ( -0.208 2.152 -2.222) 3.100 7.373 ( -1.729 -0.668 -1.713) 2.523 7.426 ( 1.262 -0.006 -1.199) 1.741 7.695 ( -4.777 0.066 4.330) 6.447 7.917 ( -5.323 -0.534 1.448) 5.542 8.109 ( 1.129 -0.823 3.631) 3.890 8.192 ( -1.823 -6.067 -4.572) 7.812 8.322 ( 0.164 7.745 -4.744) 9.084 8.793 ( 3.012 -1.199 0.131) 3.244 8.827 ( 1.265 -0.129 -0.191) 1.286 9.099 ( 9.673 0.488 -3.619) 10.340 11.223 ( -0.019 0.306 0.091) 0.320 11.364 ( 4.831 -0.256 -0.146) 4.840 13.463 ( -0.183 -0.080 -0.023) 0.201 13.506 ( 0.806 0.094 -1.902) 2.068 16.017 ( 0.247 0.058 0.666) 0.713 16.041 ( 0.012 -0.027 -0.953) 0.953 17.253 ( 0.699 0.026 2.591) 2.684 17.302 ( 0.210 -0.277 -0.786) 0.860 17.327 ( 0.778 0.391 -2.299) 2.458 17.335 ( 1.050 -0.135 -1.366) 1.728 17.898 ( 0.644 -0.077 1.655) 1.777 17.953 ( 3.076 0.200 -0.493) 3.122 18.301 ( -8.670 -0.209 9.054) 12.537 18.459 ( -6.621 0.076 -4.859) 8.213 ======================= Grid point 101 (30/39) ======================= q-point: ( 0.43 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.43e-04 3.43e-04 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.021 ( -2.088 -0.940 -7.984) 8.306 1.307 ( 3.439 -1.741 13.358) 13.903 1.712 ( 4.074 -0.538 -6.617) 7.789 1.972 ( -4.468 0.217 -0.843) 4.552 2.120 ( 3.112 2.481 17.248) 17.702 2.308 ( -3.529 0.241 -3.595) 5.043 2.535 ( -3.943 1.127 -2.698) 4.909 2.599 ( 1.211 -3.701 2.161) 4.453 2.770 ( -1.255 -0.157 -0.183) 1.278 3.018 ( 6.473 0.509 -0.846) 6.547 3.276 ( -0.857 2.596 2.797) 3.911 3.784 ( 3.108 -1.332 -1.207) 3.591 4.124 ( -0.212 -2.709 3.669) 4.566 4.197 ( 4.640 3.051 8.353) 10.031 4.399 ( -0.361 0.095 5.553) 5.566 4.480 ( -4.892 0.359 3.566) 6.064 4.524 ( 7.036 1.333 -8.353) 11.002 4.703 ( -6.373 -0.075 -6.508) 9.109 4.806 ( -1.029 2.305 -1.665) 3.024 4.834 ( -3.777 -5.382 -4.763) 8.119 5.148 ( -0.484 0.881 2.975) 3.140 5.278 ( -0.199 0.073 -2.241) 2.251 5.470 ( -0.237 0.184 1.901) 1.925 5.890 ( 6.882 -0.172 -0.363) 6.894 6.113 ( -2.014 -0.323 3.493) 4.045 6.546 ( -4.548 0.101 4.101) 6.125 6.703 ( 7.031 1.686 -3.972) 8.250 7.011 ( -3.432 -2.456 -1.816) 4.595 7.253 ( -0.829 0.117 -0.983) 1.291 7.288 ( -0.400 1.532 -0.034) 1.584 7.349 ( -0.476 -0.483 -3.576) 3.640 7.448 ( 0.544 0.064 -0.749) 0.928 7.643 ( -0.881 -0.051 3.134) 3.256 7.822 ( -2.829 -0.348 2.456) 3.762 8.131 ( 0.731 -1.383 3.948) 4.247 8.160 ( -0.924 -0.496 -4.866) 4.978 8.325 ( 0.104 2.282 -5.356) 5.823 8.818 ( 0.320 -0.344 2.636) 2.677 8.855 ( 0.745 -0.157 -1.251) 1.465 9.243 ( 3.504 0.243 -3.312) 4.828 11.222 ( -0.015 0.132 0.019) 0.134 11.445 ( 2.187 -0.107 0.032) 2.190 13.460 ( -0.085 -0.041 -0.038) 0.102 13.516 ( 0.195 0.053 -2.109) 2.118 16.021 ( 0.087 0.039 -0.054) 0.110 16.042 ( 0.081 -0.020 -0.212) 0.227 17.265 ( 0.352 0.024 2.378) 2.404 17.305 ( 0.079 -0.127 -0.223) 0.268 17.339 ( 0.297 0.093 -2.949) 2.965 17.352 ( 0.466 0.016 -1.010) 1.112 17.913 ( 0.565 -0.051 2.531) 2.594 18.030 ( 3.886 0.357 -0.725) 3.969 18.148 ( -5.501 -0.382 8.031) 9.742 18.342 ( -3.443 0.068 -5.063) 6.123 ======================= Grid point 106 (31/39) ======================= q-point: ( 0.14 0.14 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.43e-04 3.43e-04 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.169 ( 4.055 6.165 18.754) 20.153 1.202 ( 2.602 4.688 14.569) 15.524 1.634 ( -1.783 4.932 -14.718) 15.624 1.766 ( 12.577 2.482 -12.715) 18.056 2.212 ( -2.218 -1.069 16.397) 16.581 2.353 ( -0.853 0.898 1.943) 2.304 2.552 ( -0.902 0.052 12.289) 12.322 2.739 ( -1.648 -4.530 0.984) 4.920 2.762 ( 0.109 -3.399 -1.164) 3.595 2.898 ( -5.329 -0.312 -2.612) 5.943 3.238 ( 4.666 1.142 5.981) 7.672 3.600 ( 2.711 4.224 -16.840) 17.572 4.033 ( -2.604 -3.518 0.479) 4.403 4.212 ( -3.939 3.080 -2.946) 5.804 4.317 ( 3.787 -1.726 2.671) 4.945 4.417 ( 1.248 0.747 2.307) 2.727 4.737 ( -1.812 -2.779 1.244) 3.544 4.747 ( -2.301 -3.763 -1.746) 4.744 4.899 ( -3.473 -7.708 -0.897) 8.502 5.015 ( -9.577 0.105 0.405) 9.587 5.317 ( 4.936 -0.180 1.343) 5.118 5.325 ( -3.175 2.671 3.355) 5.336 5.445 ( 10.363 1.814 0.042) 10.520 5.473 ( 1.291 6.422 -3.944) 7.646 6.126 ( 2.663 3.606 12.550) 13.327 6.396 ( 3.098 1.638 -11.030) 11.574 6.923 ( -3.425 -8.224 1.737) 9.076 6.996 ( -8.178 -0.859 -1.204) 8.311 7.274 ( 2.111 0.672 -0.438) 2.258 7.308 ( 1.927 0.847 -1.216) 2.431 7.400 ( -0.420 0.495 -1.271) 1.427 7.408 ( 0.468 -0.121 -1.770) 1.835 7.820 ( -5.467 -7.076 7.337) 11.567 7.965 ( -5.558 -2.960 -4.333) 7.644 8.050 ( -2.673 -0.446 2.368) 3.599 8.096 ( -2.305 -2.261 -1.625) 3.615 8.540 ( 9.228 1.216 0.577) 9.325 8.677 ( 3.399 8.889 -8.755) 12.931 8.873 ( 1.073 5.002 0.914) 5.197 8.895 ( 6.001 1.754 -0.851) 6.310 11.253 ( 2.550 1.283 1.069) 3.048 11.280 ( 1.222 2.439 -1.145) 2.959 13.463 ( -0.284 -0.189 0.792) 0.862 13.493 ( 0.843 0.740 -2.199) 2.469 16.014 ( 0.173 0.127 1.084) 1.106 16.041 ( -0.053 -0.034 -1.376) 1.377 17.246 ( 0.578 0.560 2.698) 2.815 17.300 ( -0.013 0.467 -1.371) 1.449 17.314 ( 0.862 0.271 -0.934) 1.300 17.326 ( 0.866 0.994 -2.254) 2.612 17.901 ( 0.333 0.992 0.282) 1.084 17.906 ( 1.253 0.523 0.574) 1.474 18.414 ( -6.653 -6.505 7.942) 12.233 18.538 ( -4.540 -4.612 -3.952) 7.583 ======================= Grid point 107 (32/39) ======================= q-point: ( 0.29 0.14 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.43e-04 3.43e-04 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.151 ( -4.343 4.810 -0.323) 6.489 1.301 ( 8.239 9.433 16.838) 20.985 1.653 ( 3.026 4.745 -13.064) 14.224 2.032 ( 6.119 3.937 1.817) 7.499 2.161 ( -0.481 4.636 15.699) 16.376 2.397 ( 4.512 0.462 -7.481) 8.749 2.411 ( -8.988 -8.338 5.541) 13.454 2.699 ( -1.651 -4.243 -2.216) 5.063 2.732 ( -7.266 -2.090 -2.427) 7.941 2.881 ( 6.409 -0.033 2.362) 6.830 3.352 ( 4.928 4.467 12.255) 13.944 3.659 ( 2.722 -0.077 -10.041) 10.403 4.004 ( 0.262 -4.210 -1.165) 4.376 4.192 ( 2.372 3.670 -2.022) 4.815 4.381 ( 2.340 -0.862 3.330) 4.160 4.434 ( 0.492 -0.568 4.401) 4.464 4.643 ( -6.564 -1.504 0.610) 6.762 4.705 ( -2.742 -10.120 0.306) 10.489 4.834 ( -2.864 -0.966 -5.678) 6.432 4.840 ( -5.538 -0.320 -0.974) 5.632 5.235 ( -4.088 2.315 2.783) 5.460 5.394 ( 2.674 2.897 1.274) 4.143 5.468 ( -1.685 4.113 -3.148) 5.447 5.693 ( 11.277 0.788 -0.535) 11.317 6.177 ( 1.394 5.265 6.168) 8.228 6.529 ( 8.873 1.014 -4.969) 10.220 6.741 ( -10.007 -0.025 2.733) 10.373 6.916 ( -2.120 -8.780 -2.666) 9.418 7.284 ( -1.059 0.305 1.280) 1.689 7.338 ( 0.082 -0.262 -1.803) 1.823 7.368 ( -1.982 -0.095 -1.506) 2.491 7.425 ( 1.122 0.138 -2.552) 2.791 7.696 ( -4.201 -0.207 5.828) 7.187 7.890 ( -3.196 -2.668 -1.381) 4.386 7.981 ( -2.463 -4.593 -1.292) 5.370 8.095 ( 0.785 -3.804 0.888) 3.985 8.584 ( -1.402 10.716 -0.463) 10.817 8.776 ( 3.771 -0.157 -3.185) 4.939 8.878 ( 0.373 5.349 -0.165) 5.364 9.093 ( 9.392 -0.925 -3.625) 10.109 11.272 ( 0.069 4.004 0.065) 4.005 11.362 ( 4.887 0.005 -0.166) 4.890 13.457 ( -0.283 -0.393 1.043) 1.150 13.510 ( 0.614 0.240 -2.988) 3.060 16.020 ( 0.333 0.203 0.616) 0.729 16.040 ( -0.012 -0.008 -0.915) 0.915 17.262 ( 0.816 0.743 2.471) 2.707 17.303 ( 0.243 0.426 -0.699) 0.854 17.331 ( 0.724 0.231 -1.816) 1.969 17.348 ( 1.017 0.985 -1.817) 2.304 17.907 ( 0.420 0.918 1.008) 1.427 17.954 ( 2.994 -0.091 0.128) 2.998 18.255 ( -7.450 -3.707 8.972) 12.237 18.419 ( -6.065 -3.629 -4.987) 8.651 ======================= Grid point 108 (33/39) ======================= q-point: ( 0.43 0.14 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.43e-04 3.43e-04 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.096 ( -0.212 6.649 -7.764) 10.225 1.502 ( 8.792 16.083 13.911) 23.011 1.727 ( 2.744 2.476 -4.403) 5.748 1.985 ( -4.745 1.062 1.121) 4.989 2.169 ( -4.073 1.681 10.570) 11.452 2.242 ( -1.348 -3.505 -0.499) 3.789 2.553 ( -6.537 -0.302 -2.349) 6.953 2.562 ( 7.146 -0.045 -2.833) 7.687 2.698 ( -0.171 -6.091 -0.661) 6.129 3.001 ( 3.848 -2.685 0.391) 4.708 3.381 ( -2.843 6.860 6.138) 9.634 3.735 ( 4.196 -2.720 -1.458) 5.209 4.048 ( 3.651 -3.597 0.925) 5.208 4.247 ( -0.053 1.650 5.865) 6.092 4.377 ( -2.383 -2.038 10.056) 10.534 4.487 ( -1.765 0.254 1.690) 2.457 4.537 ( 5.351 -0.133 -6.257) 8.234 4.624 ( -4.679 -8.146 -5.929) 11.109 4.737 ( -3.230 -0.929 0.203) 3.367 4.822 ( 0.417 -0.514 -5.854) 5.891 5.165 ( -2.212 0.567 1.783) 2.898 5.416 ( -2.419 -0.737 -1.403) 2.892 5.445 ( 1.805 8.401 -0.016) 8.593 5.893 ( 6.643 0.458 -0.532) 6.680 6.174 ( -1.268 5.583 2.013) 6.069 6.558 ( -4.217 1.108 5.155) 6.751 6.731 ( 4.893 0.855 -2.860) 5.731 6.872 ( -0.466 -8.889 -3.408) 9.531 7.241 ( -2.071 -1.048 0.783) 2.450 7.305 ( -1.718 -0.151 0.007) 1.724 7.362 ( 0.463 0.120 -3.135) 3.172 7.441 ( 0.238 -0.298 -2.457) 2.487 7.649 ( -0.777 0.540 3.855) 3.969 7.820 ( -2.104 0.116 2.479) 3.254 7.965 ( 0.347 -7.881 -3.959) 8.827 8.108 ( 0.254 -4.114 1.482) 4.380 8.547 ( -1.714 11.310 -2.209) 11.651 8.829 ( 1.457 0.114 -0.045) 1.462 8.887 ( 0.371 4.618 -0.565) 4.667 9.232 ( 3.211 -1.132 -3.554) 4.921 11.270 ( -0.177 4.069 -0.029) 4.073 11.445 ( 2.360 0.080 0.010) 2.362 13.453 ( -0.067 -0.505 0.966) 1.092 13.518 ( 0.101 0.071 -3.026) 3.029 16.025 ( 0.072 0.311 -0.133) 0.346 16.041 ( 0.093 -0.052 -0.175) 0.205 17.276 ( 0.362 0.898 2.214) 2.416 17.309 ( 0.275 0.480 -0.230) 0.600 17.342 ( 0.191 0.215 -1.889) 1.910 17.364 ( 0.392 0.893 -1.901) 2.137 17.918 ( 0.530 0.617 2.037) 2.193 18.028 ( 3.617 -0.461 -0.501) 3.681 18.120 ( -4.842 -2.029 7.658) 9.285 18.311 ( -3.315 -2.928 -4.859) 6.571 ======================= Grid point 109 (34/39) ======================= q-point: (-0.43 0.14 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.43e-04 3.43e-04 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.134 ( 3.242 8.318 -7.273) 11.515 1.508 ( -8.071 9.640 14.372) 19.095 1.790 ( 3.550 10.371 -7.980) 13.559 1.957 ( -2.488 -1.220 6.692) 7.243 2.088 ( 1.409 0.833 6.134) 6.349 2.275 ( 3.038 -1.578 -5.520) 6.496 2.486 ( 0.414 -4.586 -1.933) 4.994 2.653 ( 2.129 0.440 4.810) 5.279 2.722 ( 1.747 -3.537 0.323) 3.958 2.987 ( -5.973 -3.263 -0.727) 6.845 3.297 ( -2.940 5.327 2.359) 6.526 3.784 ( -0.607 -1.180 -0.447) 1.400 4.126 ( -7.479 -3.124 8.674) 11.872 4.145 ( 4.940 -0.547 5.483) 7.401 4.381 ( 0.258 -1.224 -0.927) 1.556 4.466 ( 2.007 -1.210 1.534) 2.801 4.482 ( -6.421 -2.040 -5.718) 8.837 4.686 ( 1.798 -1.830 -3.259) 4.148 4.752 ( 5.455 -1.743 3.311) 6.615 4.859 ( 4.145 -2.173 -6.772) 8.232 5.152 ( 1.100 1.204 1.432) 2.170 5.376 ( -1.127 -0.087 -1.369) 1.775 5.474 ( 0.757 7.350 0.319) 7.396 5.897 ( -6.432 0.384 -0.801) 6.493 6.192 ( 2.926 6.710 3.219) 7.997 6.547 ( 2.058 -0.076 4.588) 5.029 6.666 ( -6.265 -1.454 -5.775) 8.644 6.948 ( 3.812 -6.805 -0.853) 7.846 7.229 ( 1.224 -1.473 -0.623) 2.015 7.281 ( -0.360 0.246 1.653) 1.709 7.377 ( 0.909 0.682 -3.408) 3.593 7.438 ( -0.473 -0.364 -2.770) 2.834 7.650 ( 0.893 0.563 3.940) 4.078 7.831 ( 2.921 0.323 2.463) 3.835 7.983 ( 1.293 -8.446 -4.139) 9.494 8.101 ( -0.892 -4.401 1.329) 4.683 8.520 ( -0.656 11.567 -2.695) 11.895 8.844 ( -0.119 0.315 -0.351) 0.486 8.890 ( -0.056 4.982 0.107) 4.983 9.224 ( -3.932 -1.370 -3.273) 5.296 11.265 ( -0.232 3.932 0.053) 3.940 11.449 ( -2.007 0.216 -0.012) 2.019 13.454 ( 0.159 -0.496 0.956) 1.088 13.516 ( -0.220 0.055 -3.024) 3.032 16.023 ( -0.177 0.270 0.076) 0.332 16.042 ( -0.032 -0.015 -0.348) 0.350 17.275 ( -0.423 0.860 2.212) 2.411 17.314 ( 0.083 0.603 -0.556) 0.824 17.339 ( -0.459 0.138 -1.157) 1.253 17.363 ( -0.433 0.881 -2.311) 2.511 17.921 ( -0.339 0.775 2.388) 2.533 18.014 ( -3.571 -1.006 -0.532) 3.748 18.134 ( 4.765 -1.556 7.650) 9.146 18.308 ( 3.174 -3.010 -5.158) 6.763 ======================= Grid point 110 (35/39) ======================= q-point: (-0.29 0.14 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.43e-04 3.43e-04 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.202 ( 2.018 7.676 1.212) 8.029 1.327 ( -7.165 2.742 13.051) 15.139 1.806 ( -4.512 8.209 -5.621) 10.924 1.818 ( -5.931 4.602 -3.836) 8.430 2.166 ( 3.110 1.605 10.273) 10.852 2.374 ( 3.018 -0.013 -3.078) 4.311 2.543 ( 4.652 -8.472 0.352) 9.672 2.643 ( -5.115 -4.921 3.096) 7.744 2.732 ( 2.257 3.207 6.933) 7.965 2.884 ( -0.513 -2.513 -3.751) 4.544 3.259 ( -1.223 4.549 4.108) 6.250 3.710 ( -5.264 0.541 -4.733) 7.099 4.018 ( -2.277 -3.309 1.861) 4.427 4.245 ( 3.008 2.468 0.244) 3.899 4.315 ( -4.088 -2.541 -3.377) 5.879 4.415 ( 0.094 0.327 5.564) 5.574 4.580 ( 7.393 -3.618 0.163) 8.232 4.715 ( 1.404 -3.329 -1.411) 3.879 4.817 ( 1.952 -0.220 -1.538) 2.495 4.976 ( 4.244 -7.359 -1.294) 8.593 5.218 ( 5.026 5.348 1.090) 7.420 5.365 ( -0.317 -1.225 -0.337) 1.309 5.474 ( -0.752 7.788 0.247) 7.828 5.694 ( -11.478 0.573 -1.436) 11.581 6.209 ( -2.341 6.253 9.637) 11.725 6.467 ( -5.777 -0.345 -8.775) 10.511 6.725 ( 8.798 -0.721 0.861) 8.870 6.991 ( 0.666 -9.058 0.101) 9.083 7.280 ( 2.578 -0.482 -0.872) 2.763 7.282 ( 0.290 1.624 0.806) 1.836 7.397 ( 0.817 0.942 -3.118) 3.358 7.419 ( -1.183 -0.498 -1.962) 2.345 7.695 ( 3.747 -0.104 5.445) 6.611 7.908 ( 3.383 -2.526 -0.836) 4.304 8.023 ( 2.383 -5.976 -1.085) 6.525 8.079 ( -0.837 -4.848 -0.040) 4.920 8.522 ( 0.876 12.155 -2.177) 12.380 8.811 ( -3.320 0.075 -2.545) 4.184 8.889 ( -0.021 6.157 0.781) 6.206 9.076 ( -9.470 -1.426 -3.216) 10.103 11.261 ( -0.163 3.718 0.219) 3.728 11.371 ( -4.770 0.311 -0.226) 4.785 13.459 ( 0.244 -0.421 1.022) 1.132 13.508 ( -0.554 0.267 -2.978) 3.041 16.018 ( -0.261 0.200 0.773) 0.840 16.041 ( -0.035 0.003 -1.020) 1.020 17.261 ( -0.768 0.732 2.463) 2.682 17.311 ( -0.349 0.385 -1.658) 1.737 17.325 ( -0.732 0.353 -0.165) 0.830 17.348 ( -0.941 0.916 -2.508) 2.831 17.911 ( -0.449 1.166 1.627) 2.051 17.946 ( -2.676 -0.382 -0.502) 2.749 18.261 ( 7.046 -3.657 9.268) 12.203 18.417 ( 6.167 -3.636 -5.252) 8.879 ======================= Grid point 114 (36/39) ======================= q-point: ( 0.29 0.29 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.43e-04 3.43e-04 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.296 ( -2.207 8.866 1.156) 9.209 1.407 ( 11.360 1.137 1.273) 11.487 1.828 ( 3.376 8.470 4.118) 10.004 2.128 ( 4.206 5.343 3.785) 7.782 2.241 ( 6.856 -3.581 0.947) 7.793 2.285 ( -7.648 0.018 2.812) 8.148 2.404 ( -0.472 -5.722 -2.303) 6.186 2.552 ( -3.407 0.553 -2.460) 4.238 2.757 ( -7.427 2.851 -1.575) 8.110 2.820 ( 4.449 -4.958 1.743) 6.886 3.419 ( 8.900 2.081 9.634) 13.280 3.701 ( -1.300 3.653 -3.061) 4.940 3.973 ( -0.563 1.440 0.531) 1.635 4.263 ( 1.773 0.096 -0.378) 1.815 4.327 ( 0.289 -2.830 1.261) 3.112 4.414 ( 0.784 -0.151 3.754) 3.837 4.506 ( -2.608 -4.862 -2.208) 5.942 4.627 ( -5.467 -1.541 3.116) 6.479 4.809 ( -0.918 -1.666 -1.986) 2.750 4.830 ( -5.287 -1.272 -3.735) 6.596 5.253 ( -4.007 -1.076 1.920) 4.572 5.301 ( -0.088 -5.320 -1.110) 5.435 5.702 ( 1.265 10.936 -1.829) 11.160 5.710 ( 10.287 1.616 -1.377) 10.503 6.329 ( 2.612 7.848 5.167) 9.753 6.515 ( 5.303 -3.110 -3.469) 7.059 6.701 ( -1.531 -3.796 1.124) 4.245 6.799 ( -7.251 -0.797 -2.348) 7.663 7.264 ( -1.423 -2.957 1.045) 3.444 7.294 ( -0.637 -2.083 -0.035) 2.178 7.358 ( -2.891 -0.884 0.254) 3.034 7.441 ( 1.442 1.271 -5.790) 6.101 7.680 ( -1.231 -1.123 7.109) 7.301 7.835 ( -2.079 -1.436 -5.892) 6.411 7.957 ( -5.459 0.263 1.838) 5.766 7.989 ( -0.317 -5.509 0.710) 5.564 8.692 ( 3.629 0.790 3.640) 5.200 8.811 ( 0.417 2.585 -4.936) 5.587 9.040 ( 1.387 6.885 -1.627) 7.209 9.074 ( 6.506 0.788 -3.904) 7.628 11.359 ( 4.240 1.199 0.539) 4.439 11.378 ( 0.899 3.891 -0.625) 4.042 13.448 ( -0.448 -0.359 2.107) 2.184 13.515 ( 0.308 0.189 -4.060) 4.076 16.025 ( 0.425 0.297 0.540) 0.749 16.041 ( -0.023 0.063 -0.854) 0.857 17.281 ( 1.069 0.981 2.160) 2.602 17.317 ( 0.261 0.724 -1.050) 1.302 17.338 ( 0.652 0.308 -0.268) 0.769 17.369 ( 0.974 0.930 -2.686) 3.005 17.937 ( 0.176 1.830 0.173) 1.846 17.953 ( 2.212 0.134 1.030) 2.443 18.166 ( -4.823 -4.192 8.354) 10.518 18.320 ( -4.990 -5.176 -5.304) 8.934 ======================= Grid point 115 (37/39) ======================= q-point: ( 0.43 0.29 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.43e-04 3.43e-04 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.293 ( 2.121 11.801 -3.651) 12.534 1.694 ( 15.070 2.383 0.820) 15.279 1.856 ( -7.285 5.454 8.776) 12.642 2.011 ( -3.963 1.251 2.988) 5.118 2.162 ( 0.041 2.516 -3.168) 4.045 2.341 ( -3.342 4.845 4.170) 7.213 2.425 ( -3.729 -8.543 -0.378) 9.329 2.535 ( 4.274 -3.241 -2.407) 5.879 2.650 ( -0.505 3.622 -2.465) 4.411 2.908 ( 2.574 -5.465 0.754) 6.088 3.542 ( -0.191 7.462 8.574) 11.368 3.702 ( 3.199 0.528 -2.145) 3.888 4.001 ( 3.319 -0.572 0.686) 3.437 4.240 ( -7.090 -4.647 4.813) 9.748 4.323 ( 3.329 -1.390 5.487) 6.567 4.471 ( -1.470 -1.641 -1.543) 2.689 4.494 ( -4.443 -2.304 3.491) 6.101 4.537 ( 8.209 0.248 -2.548) 8.599 4.721 ( -4.967 -1.064 -0.302) 5.088 4.804 ( -0.082 -1.200 -6.188) 6.303 5.166 ( -2.752 -0.428 -0.323) 2.804 5.295 ( -0.846 -6.655 -0.667) 6.742 5.711 ( 0.430 12.107 -2.137) 12.301 5.906 ( 6.165 0.630 -1.401) 6.353 6.313 ( -2.114 6.245 0.541) 6.615 6.571 ( -0.933 -2.749 6.633) 7.241 6.704 ( -2.126 -3.043 -5.068) 6.282 6.746 ( 4.788 0.459 -2.668) 5.500 7.209 ( -2.677 -2.036 1.264) 3.593 7.277 ( -0.697 -3.101 -1.809) 3.658 7.321 ( -0.539 -2.177 4.091) 4.666 7.462 ( 0.483 1.779 -7.428) 7.653 7.660 ( -0.452 0.417 5.588) 5.622 7.819 ( 0.014 -0.666 -0.108) 0.675 7.859 ( -2.550 -1.816 -3.084) 4.394 7.991 ( -0.079 -6.456 1.790) 6.700 8.711 ( -0.556 3.954 3.536) 5.333 8.834 ( 1.173 0.782 -3.592) 3.859 9.038 ( 0.044 8.201 -2.728) 8.642 9.203 ( 3.214 -1.435 -3.802) 5.181 11.373 ( -0.149 4.974 -0.061) 4.977 11.448 ( 2.396 0.189 -0.053) 2.404 13.442 ( -0.137 -0.454 2.379) 2.426 13.519 ( 0.083 0.099 -4.292) 4.294 16.033 ( 0.156 0.392 -0.139) 0.444 16.041 ( 0.045 0.005 -0.266) 0.269 17.300 ( 0.500 1.273 1.819) 2.276 17.323 ( 0.290 0.699 -0.413) 0.862 17.347 ( 0.124 0.172 -0.369) 0.426 17.384 ( 0.387 0.945 -2.843) 3.021 17.942 ( 0.394 1.630 1.164) 2.042 18.015 ( 3.068 -0.709 0.284) 3.161 18.072 ( -3.614 -2.196 6.360) 7.637 18.228 ( -2.940 -4.462 -4.483) 6.975 ======================= Grid point 116 (38/39) ======================= q-point: (-0.43 0.29 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.43e-04 3.43e-04 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.354 ( 2.649 12.102 -2.195) 12.582 1.573 ( -13.810 0.897 0.547) 13.850 1.965 ( -4.216 2.054 10.695) 11.678 2.036 ( 14.917 4.511 3.979) 16.084 2.224 ( 3.605 10.346 -6.629) 12.805 2.252 ( -2.189 -1.348 -1.344) 2.901 2.311 ( -4.340 -8.578 -0.880) 9.653 2.606 ( 0.932 -5.043 1.732) 5.413 2.706 ( 4.682 3.335 0.145) 5.750 2.879 ( -5.756 -5.935 0.002) 8.267 3.474 ( -3.647 9.933 4.789) 11.614 3.756 ( -0.084 -0.777 -0.243) 0.818 4.071 ( -7.489 -2.353 5.223) 9.429 4.121 ( 7.628 -1.457 5.005) 9.239 4.369 ( -1.150 -0.236 -1.839) 2.182 4.416 ( -0.336 -1.964 2.336) 3.070 4.464 ( -0.057 -0.067 -1.858) 1.860 4.625 ( -2.620 -3.600 2.563) 5.138 4.720 ( 6.925 -1.481 0.553) 7.104 4.810 ( 0.597 -1.968 -6.258) 6.588 5.168 ( 3.223 0.033 -0.924) 3.353 5.277 ( -0.580 -5.858 -0.586) 5.915 5.717 ( 0.013 11.644 -1.832) 11.787 5.906 ( -6.162 0.478 -1.500) 6.360 6.351 ( 5.595 6.531 1.360) 8.707 6.517 ( -4.450 -3.580 3.587) 6.744 6.668 ( -0.567 2.437 -4.241) 4.924 6.805 ( 0.184 -5.022 -1.459) 5.233 7.196 ( 1.837 -1.682 0.428) 2.527 7.270 ( 0.409 -1.872 1.257) 2.292 7.333 ( 1.262 -3.173 2.040) 3.978 7.463 ( -0.500 1.836 -7.600) 7.834 7.661 ( 0.511 0.347 5.782) 5.815 7.822 ( 0.118 -1.369 -1.776) 2.246 7.872 ( 3.792 -1.649 -1.483) 4.393 7.980 ( -0.895 -6.467 1.581) 6.717 8.699 ( -0.406 4.872 2.573) 5.525 8.844 ( -0.424 0.148 -2.974) 3.007 9.045 ( 0.627 8.181 -2.454) 8.564 9.194 ( -3.988 -1.278 -3.682) 5.576 11.368 ( -0.312 5.044 0.002) 5.053 11.453 ( -1.953 0.142 -0.086) 1.960 13.443 ( 0.174 -0.497 2.399) 2.456 13.518 ( -0.134 0.157 -4.315) 4.320 16.031 ( -0.221 0.431 0.063) 0.488 16.042 ( 0.002 -0.012 -0.449) 0.449 17.299 ( -0.547 1.289 1.806) 2.285 17.327 ( -0.067 0.571 -0.867) 1.040 17.344 ( -0.285 0.265 0.227) 0.451 17.384 ( -0.409 0.971 -2.975) 3.156 17.949 ( 0.140 1.898 1.675) 2.535 17.993 ( -2.924 -0.803 0.221) 3.040 18.089 ( 3.031 -2.441 6.311) 7.415 18.226 ( 2.855 -4.402 -4.875) 7.162 ======================= Grid point 122 (39/39) ======================= q-point: ( 0.43 0.43 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.43e-04 3.43e-04 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.575 ( 5.763 12.379 2.335) 13.853 1.701 ( 13.511 0.228 -5.153) 14.462 1.936 ( -12.477 2.484 2.529) 12.971 2.043 ( -2.290 1.054 8.884) 9.235 2.060 ( -1.419 -13.296 0.294) 13.375 2.286 ( 1.494 3.462 -6.061) 7.138 2.425 ( 4.456 -2.364 1.557) 5.279 2.481 ( -5.602 -0.744 0.233) 5.656 2.784 ( -2.069 5.522 0.198) 5.900 2.803 ( 3.428 -3.581 0.527) 4.985 3.663 ( 5.644 3.716 5.764) 8.882 3.765 ( 1.720 3.505 -2.591) 4.686 4.022 ( -1.487 2.427 3.018) 4.149 4.083 ( -2.425 -7.238 4.172) 8.699 4.337 ( -0.346 1.910 3.698) 4.176 4.392 ( -2.489 -4.549 1.703) 5.458 4.509 ( 2.493 1.193 4.845) 5.577 4.582 ( 2.063 4.537 -0.527) 5.012 4.679 ( -3.122 -3.598 1.436) 4.976 4.771 ( -1.453 -1.436 -8.242) 8.491 5.145 ( -1.993 -1.719 -0.609) 2.701 5.188 ( -1.553 -1.996 -3.469) 4.293 5.915 ( 2.002 4.528 -2.302) 5.460 5.917 ( 4.382 1.874 -2.464) 5.365 6.382 ( -3.553 -1.711 4.487) 5.973 6.455 ( 0.032 -1.992 -2.363) 3.091 6.753 ( 2.407 1.825 -1.717) 3.475 6.761 ( 1.246 2.130 -2.721) 3.673 7.154 ( -1.952 -2.233 2.619) 3.957 7.219 ( -1.425 -1.319 -3.155) 3.705 7.290 ( -1.137 -1.040 8.243) 8.386 7.493 ( 0.804 0.819 -9.864) 9.930 7.666 ( 0.195 0.198 6.361) 6.367 7.807 ( 0.458 0.338 -4.100) 4.140 7.853 ( -3.005 -0.836 2.869) 4.238 7.867 ( -1.363 -3.352 -0.234) 3.626 8.749 ( 0.675 0.541 5.375) 5.444 8.854 ( 0.528 0.641 -4.207) 4.288 9.174 ( 0.492 3.055 -3.896) 4.975 9.180 ( 2.553 -0.030 -4.180) 4.898 11.451 ( 2.018 0.533 -0.010) 2.087 11.454 ( 0.245 1.728 -0.178) 1.754 13.435 ( -0.179 -0.172 3.038) 3.048 13.522 ( 0.104 0.094 -4.865) 4.867 16.039 ( 0.241 0.172 -0.158) 0.336 16.041 ( -0.030 0.036 -0.363) 0.366 17.324 ( 0.893 0.806 1.315) 1.783 17.335 ( 0.166 0.370 -0.614) 0.736 17.346 ( -0.096 -0.211 0.728) 0.764 17.400 ( 0.412 0.408 -3.225) 3.277 17.985 ( 0.181 1.920 1.950) 2.742 18.001 ( 2.598 -0.295 0.803) 2.735 18.039 ( -2.269 -0.980 3.715) 4.462 18.140 ( -2.987 -3.121 -3.975) 5.870 =================== 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 3/13230 10.0 111.666 111.666 176.557 -0.000 -0.000 0.000 3/13230 20.0 37.295 37.295 59.418 -0.000 -0.000 0.000 3/13230 30.0 20.088 20.088 33.509 -0.000 -0.000 0.000 3/13230 40.0 13.353 13.353 21.835 -0.000 -0.000 0.000 3/13230 50.0 9.864 9.864 15.632 -0.000 -0.000 0.000 3/13230 60.0 7.777 7.777 11.968 -0.000 -0.000 0.000 3/13230 70.0 6.409 6.409 9.623 -0.000 -0.000 0.000 3/13230 80.0 5.452 5.452 8.023 -0.000 -0.000 0.000 3/13230 90.0 4.749 4.749 6.875 -0.000 -0.000 0.000 3/13230 100.0 4.212 4.212 6.017 -0.000 -0.000 0.000 3/13230 110.0 3.788 3.788 5.353 -0.000 -0.000 0.000 3/13230 120.0 3.445 3.445 4.824 -0.000 -0.000 0.000 3/13230 130.0 3.161 3.161 4.395 -0.000 -0.000 0.000 3/13230 140.0 2.923 2.923 4.038 -0.000 -0.000 0.000 3/13230 150.0 2.719 2.719 3.738 -0.000 -0.000 0.000 3/13230 160.0 2.543 2.543 3.481 -0.000 -0.000 0.000 3/13230 170.0 2.389 2.389 3.259 -0.000 -0.000 0.000 3/13230 180.0 2.253 2.253 3.064 -0.000 -0.000 0.000 3/13230 190.0 2.133 2.133 2.893 -0.000 -0.000 0.000 3/13230 200.0 2.025 2.025 2.741 -0.000 -0.000 0.000 3/13230 210.0 1.928 1.928 2.605 -0.000 -0.000 0.000 3/13230 220.0 1.840 1.840 2.482 -0.000 -0.000 0.000 3/13230 230.0 1.760 1.760 2.371 -0.000 -0.000 0.000 3/13230 240.0 1.686 1.686 2.270 -0.000 -0.000 0.000 3/13230 250.0 1.619 1.619 2.177 -0.000 -0.000 0.000 3/13230 260.0 1.557 1.557 2.092 -0.000 -0.000 0.000 3/13230 270.0 1.500 1.500 2.014 -0.000 -0.000 0.000 3/13230 280.0 1.447 1.447 1.941 -0.000 -0.000 0.000 3/13230 290.0 1.397 1.397 1.874 -0.000 -0.000 0.000 3/13230 300.0 1.351 1.351 1.811 -0.000 -0.000 0.000 3/13230 310.0 1.308 1.308 1.752 -0.000 -0.000 0.000 3/13230 320.0 1.267 1.267 1.698 -0.000 -0.000 0.000 3/13230 330.0 1.229 1.229 1.646 -0.000 -0.000 0.000 3/13230 340.0 1.193 1.193 1.598 -0.000 -0.000 0.000 3/13230 350.0 1.160 1.160 1.552 -0.000 -0.000 0.000 3/13230 360.0 1.128 1.128 1.510 -0.000 -0.000 0.000 3/13230 370.0 1.098 1.098 1.469 -0.000 -0.000 0.000 3/13230 380.0 1.069 1.069 1.431 -0.000 -0.000 0.000 3/13230 390.0 1.042 1.042 1.394 -0.000 -0.000 0.000 3/13230 400.0 1.016 1.016 1.360 -0.000 -0.000 0.000 3/13230 410.0 0.992 0.992 1.327 -0.000 -0.000 0.000 3/13230 420.0 0.968 0.968 1.295 -0.000 -0.000 0.000 3/13230 430.0 0.946 0.946 1.266 -0.000 -0.000 0.000 3/13230 440.0 0.925 0.925 1.237 -0.000 -0.000 0.000 3/13230 450.0 0.904 0.904 1.210 -0.000 -0.000 0.000 3/13230 460.0 0.885 0.885 1.184 -0.000 -0.000 0.000 3/13230 470.0 0.866 0.866 1.159 -0.000 -0.000 0.000 3/13230 480.0 0.849 0.849 1.135 -0.000 -0.000 0.000 3/13230 490.0 0.831 0.831 1.112 -0.000 -0.000 0.000 3/13230 500.0 0.815 0.815 1.090 -0.000 -0.000 0.000 3/13230 510.0 0.799 0.799 1.069 -0.000 -0.000 0.000 3/13230 520.0 0.784 0.784 1.048 -0.000 -0.000 0.000 3/13230 530.0 0.769 0.769 1.029 -0.000 -0.000 0.000 3/13230 540.0 0.755 0.755 1.010 -0.000 -0.000 0.000 3/13230 550.0 0.742 0.742 0.992 -0.000 -0.000 0.000 3/13230 560.0 0.728 0.728 0.974 -0.000 -0.000 0.000 3/13230 570.0 0.716 0.716 0.957 -0.000 -0.000 0.000 3/13230 580.0 0.704 0.704 0.941 -0.000 -0.000 0.000 3/13230 590.0 0.692 0.692 0.925 -0.000 -0.000 0.000 3/13230 600.0 0.680 0.680 0.910 -0.000 -0.000 0.000 3/13230 610.0 0.669 0.669 0.895 -0.000 -0.000 0.000 3/13230 620.0 0.659 0.659 0.881 -0.000 -0.000 0.000 3/13230 630.0 0.648 0.648 0.867 -0.000 -0.000 0.000 3/13230 640.0 0.638 0.638 0.854 -0.000 -0.000 0.000 3/13230 650.0 0.628 0.628 0.841 -0.000 -0.000 0.000 3/13230 660.0 0.619 0.619 0.828 -0.000 -0.000 0.000 3/13230 670.0 0.610 0.610 0.816 -0.000 -0.000 0.000 3/13230 680.0 0.601 0.601 0.804 -0.000 -0.000 0.000 3/13230 690.0 0.592 0.592 0.792 -0.000 -0.000 0.000 3/13230 700.0 0.584 0.584 0.781 -0.000 -0.000 0.000 3/13230 710.0 0.576 0.576 0.770 -0.000 -0.000 0.000 3/13230 720.0 0.568 0.568 0.760 -0.000 -0.000 0.000 3/13230 730.0 0.560 0.560 0.749 -0.000 -0.000 0.000 3/13230 740.0 0.553 0.553 0.739 -0.000 -0.000 0.000 3/13230 750.0 0.545 0.545 0.730 -0.000 -0.000 0.000 3/13230 760.0 0.538 0.538 0.720 -0.000 -0.000 0.000 3/13230 770.0 0.531 0.531 0.711 -0.000 -0.000 0.000 3/13230 780.0 0.524 0.524 0.702 -0.000 -0.000 0.000 3/13230 790.0 0.518 0.518 0.693 -0.000 -0.000 0.000 3/13230 800.0 0.511 0.511 0.684 -0.000 -0.000 0.000 3/13230 810.0 0.505 0.505 0.676 -0.000 -0.000 0.000 3/13230 820.0 0.499 0.499 0.668 -0.000 -0.000 0.000 3/13230 830.0 0.493 0.493 0.660 -0.000 -0.000 0.000 3/13230 840.0 0.487 0.487 0.652 -0.000 -0.000 0.000 3/13230 850.0 0.481 0.481 0.644 -0.000 -0.000 0.000 3/13230 860.0 0.476 0.476 0.637 -0.000 -0.000 0.000 3/13230 870.0 0.470 0.470 0.630 -0.000 -0.000 0.000 3/13230 880.0 0.465 0.465 0.623 -0.000 -0.000 0.000 3/13230 890.0 0.460 0.460 0.616 -0.000 -0.000 0.000 3/13230 900.0 0.455 0.455 0.609 -0.000 -0.000 0.000 3/13230 910.0 0.450 0.450 0.602 -0.000 -0.000 0.000 3/13230 920.0 0.445 0.445 0.596 -0.000 -0.000 0.000 3/13230 930.0 0.440 0.440 0.589 -0.000 -0.000 0.000 3/13230 940.0 0.436 0.436 0.583 -0.000 -0.000 0.000 3/13230 950.0 0.431 0.431 0.577 -0.000 -0.000 0.000 3/13230 960.0 0.427 0.427 0.571 -0.000 -0.000 0.000 3/13230 970.0 0.422 0.422 0.565 -0.000 -0.000 0.000 3/13230 980.0 0.418 0.418 0.559 -0.000 -0.000 0.000 3/13230 990.0 0.414 0.414 0.554 -0.000 -0.000 0.000 3/13230 1000.0 0.410 0.410 0.548 -0.000 -0.000 0.000 3/13230 Thermal conductivity related properties were written into "kappa-m775.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 22:48:20]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|