----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 20:50:18]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/ncc (130) Number of symmetry operations in supercell: 64 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.936940180000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.936940180000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.773135099999999 Atomic positions (fractional): *1 O 0.00000000000000 0.50000000000000 0.71801168982034 15.999 2 O 0.50000000000000 0.00000000000000 0.78198831017966 15.999 3 O 0.50000000000000 0.00000000000000 0.28198831017966 15.999 4 O 0.00000000000000 0.50000000000000 0.21801168982034 15.999 *5 O 0.40407865557148 0.66194897114301 0.09289725270699 15.999 6 O 0.59592134442852 0.33805102885699 0.09289725270699 15.999 7 O 0.66194897114301 0.40407865557148 0.40710274729301 15.999 8 O 0.16194897114301 0.09592134442852 0.09289725270699 15.999 9 O 0.83805102885699 0.90407865557148 0.09289725270699 15.999 10 O 0.09592134442852 0.16194897114301 0.40710274729301 15.999 11 O 0.90407865557148 0.83805102885699 0.40710274729301 15.999 12 O 0.33805102885699 0.59592134442852 0.40710274729301 15.999 13 O 0.09592134442852 0.83805102885699 0.90710274729301 15.999 14 O 0.90407865557148 0.16194897114301 0.90710274729301 15.999 15 O 0.83805102885699 0.09592134442852 0.59289725270699 15.999 16 O 0.33805102885699 0.40407865557148 0.90710274729301 15.999 17 O 0.16194897114301 0.90407865557148 0.59289725270699 15.999 18 O 0.59592134442852 0.66194897114301 0.59289725270699 15.999 19 O 0.40407865557148 0.33805102885699 0.59289725270699 15.999 20 O 0.66194897114301 0.59592134442852 0.90710274729301 15.999 *21 Si 0.00000000000000 0.00000000000000 0.50000000000000 28.085 22 Si 0.50000000000000 0.50000000000000 0.50000000000000 28.085 23 Si 0.50000000000000 0.50000000000000 0.00000000000000 28.085 24 Si 0.00000000000000 0.00000000000000 0.00000000000000 28.085 *25 Sr 0.00000000000000 0.50000000000000 0.49056822490565 87.620 26 Sr 0.50000000000000 0.00000000000000 0.00943177509435 87.620 27 Sr 0.50000000000000 0.00000000000000 0.50943177509435 87.620 28 Sr 0.00000000000000 0.50000000000000 0.99056822490565 87.620 *29 Sr 0.68940262108874 0.68940262108874 0.25000000000000 87.620 30 Sr 0.81059737891126 0.18940262108874 0.25000000000000 87.620 31 Sr 0.18940262108874 0.81059737891126 0.25000000000000 87.620 32 Sr 0.31059737891126 0.31059737891126 0.25000000000000 87.620 33 Sr 0.81059737891126 0.81059737891126 0.75000000000000 87.620 34 Sr 0.68940262108874 0.31059737891126 0.75000000000000 87.620 35 Sr 0.31059737891126 0.68940262108874 0.75000000000000 87.620 36 Sr 0.18940262108874 0.18940262108874 0.75000000000000 87.620 -------------------------------- unit cell --------------------------------- Lattice vectors: a 6.936940180000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.936940180000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.773135099999999 Atomic positions (fractional): *1 O 0.00000000000000 0.50000000000000 0.71801168982034 15.999 > 1 2 O 0.50000000000000 0.00000000000000 0.78198831017966 15.999 > 2 3 O 0.50000000000000 0.00000000000000 0.28198831017966 15.999 > 3 4 O 0.00000000000000 0.50000000000000 0.21801168982034 15.999 > 4 *5 O 0.40407865557148 0.66194897114301 0.09289725270699 15.999 > 5 6 O 0.59592134442852 0.33805102885699 0.09289725270699 15.999 > 6 7 O 0.66194897114301 0.40407865557148 0.40710274729301 15.999 > 7 8 O 0.16194897114301 0.09592134442852 0.09289725270699 15.999 > 8 9 O 0.83805102885699 0.90407865557148 0.09289725270699 15.999 > 9 10 O 0.09592134442852 0.16194897114301 0.40710274729301 15.999 > 10 11 O 0.90407865557148 0.83805102885699 0.40710274729301 15.999 > 11 12 O 0.33805102885699 0.59592134442852 0.40710274729301 15.999 > 12 13 O 0.09592134442852 0.83805102885699 0.90710274729301 15.999 > 13 14 O 0.90407865557148 0.16194897114301 0.90710274729301 15.999 > 14 15 O 0.83805102885699 0.09592134442852 0.59289725270699 15.999 > 15 16 O 0.33805102885699 0.40407865557148 0.90710274729301 15.999 > 16 17 O 0.16194897114301 0.90407865557148 0.59289725270699 15.999 > 17 18 O 0.59592134442852 0.66194897114301 0.59289725270699 15.999 > 18 19 O 0.40407865557148 0.33805102885699 0.59289725270699 15.999 > 19 20 O 0.66194897114301 0.59592134442852 0.90710274729301 15.999 > 20 *21 Si 0.00000000000000 0.00000000000000 0.50000000000000 28.085 > 21 22 Si 0.50000000000000 0.50000000000000 0.50000000000000 28.085 > 22 23 Si 0.50000000000000 0.50000000000000 0.00000000000000 28.085 > 23 24 Si 0.00000000000000 0.00000000000000 0.00000000000000 28.085 > 24 *25 Sr 0.00000000000000 0.50000000000000 0.49056822490565 87.620 > 25 26 Sr 0.50000000000000 0.00000000000000 0.00943177509435 87.620 > 26 27 Sr 0.50000000000000 0.00000000000000 0.50943177509435 87.620 > 27 28 Sr 0.00000000000000 0.50000000000000 0.99056822490565 87.620 > 28 *29 Sr 0.68940262108874 0.68940262108874 0.25000000000000 87.620 > 29 30 Sr 0.81059737891126 0.18940262108874 0.25000000000000 87.620 > 30 31 Sr 0.18940262108874 0.81059737891126 0.25000000000000 87.620 > 31 32 Sr 0.31059737891126 0.31059737891126 0.25000000000000 87.620 > 32 33 Sr 0.81059737891126 0.81059737891126 0.75000000000000 87.620 > 33 34 Sr 0.68940262108874 0.31059737891126 0.75000000000000 87.620 > 34 35 Sr 0.31059737891126 0.68940262108874 0.75000000000000 87.620 > 35 36 Sr 0.18940262108874 0.18940262108874 0.75000000000000 87.620 > 36 -------------------------------- super cell -------------------------------- Lattice vectors: a 13.873880359999999 0.000000000000000 0.000000000000000 b 0.000000000000000 13.873880359999999 0.000000000000000 c 0.000000000000000 0.000000000000000 10.773135099999999 Atomic positions (fractional): *1 O 0.00000000000000 0.25000000000000 0.71801168982034 15.999 > 1 2 O 0.50000000000000 0.25000000000000 0.71801168982034 15.999 > 1 3 O 0.00000000000000 0.75000000000000 0.71801168982034 15.999 > 1 4 O 0.50000000000000 0.75000000000000 0.71801168982034 15.999 > 1 5 O 0.25000000000000 0.00000000000000 0.78198831017966 15.999 > 2 6 O 0.75000000000000 0.00000000000000 0.78198831017966 15.999 > 2 7 O 0.25000000000000 0.50000000000000 0.78198831017966 15.999 > 2 8 O 0.75000000000000 0.50000000000000 0.78198831017966 15.999 > 2 9 O 0.25000000000000 0.00000000000000 0.28198831017966 15.999 > 3 10 O 0.75000000000000 0.00000000000000 0.28198831017966 15.999 > 3 11 O 0.25000000000000 0.50000000000000 0.28198831017966 15.999 > 3 12 O 0.75000000000000 0.50000000000000 0.28198831017966 15.999 > 3 13 O 0.00000000000000 0.25000000000000 0.21801168982034 15.999 > 4 14 O 0.50000000000000 0.25000000000000 0.21801168982034 15.999 > 4 15 O 0.00000000000000 0.75000000000000 0.21801168982034 15.999 > 4 16 O 0.50000000000000 0.75000000000000 0.21801168982034 15.999 > 4 *17 O 0.20203932778574 0.33097448557151 0.09289725270699 15.999 > 5 18 O 0.70203932778574 0.33097448557151 0.09289725270699 15.999 > 5 19 O 0.20203932778574 0.83097448557151 0.09289725270699 15.999 > 5 20 O 0.70203932778574 0.83097448557151 0.09289725270699 15.999 > 5 21 O 0.29796067221426 0.16902551442849 0.09289725270699 15.999 > 6 22 O 0.79796067221426 0.16902551442849 0.09289725270699 15.999 > 6 23 O 0.29796067221426 0.66902551442849 0.09289725270699 15.999 > 6 24 O 0.79796067221426 0.66902551442849 0.09289725270699 15.999 > 6 25 O 0.33097448557151 0.20203932778574 0.40710274729301 15.999 > 7 26 O 0.83097448557151 0.20203932778574 0.40710274729301 15.999 > 7 27 O 0.33097448557151 0.70203932778574 0.40710274729301 15.999 > 7 28 O 0.83097448557151 0.70203932778574 0.40710274729301 15.999 > 7 29 O 0.08097448557151 0.04796067221426 0.09289725270699 15.999 > 8 30 O 0.58097448557151 0.04796067221426 0.09289725270699 15.999 > 8 31 O 0.08097448557151 0.54796067221426 0.09289725270699 15.999 > 8 32 O 0.58097448557151 0.54796067221426 0.09289725270699 15.999 > 8 33 O 0.41902551442849 0.45203932778574 0.09289725270699 15.999 > 9 34 O 0.91902551442849 0.45203932778574 0.09289725270699 15.999 > 9 35 O 0.41902551442849 0.95203932778574 0.09289725270699 15.999 > 9 36 O 0.91902551442849 0.95203932778574 0.09289725270699 15.999 > 9 37 O 0.04796067221426 0.08097448557151 0.40710274729301 15.999 > 10 38 O 0.54796067221426 0.08097448557151 0.40710274729301 15.999 > 10 39 O 0.04796067221426 0.58097448557151 0.40710274729301 15.999 > 10 40 O 0.54796067221426 0.58097448557151 0.40710274729301 15.999 > 10 41 O 0.45203932778574 0.41902551442849 0.40710274729301 15.999 > 11 42 O 0.95203932778574 0.41902551442849 0.40710274729301 15.999 > 11 43 O 0.45203932778574 0.91902551442849 0.40710274729301 15.999 > 11 44 O 0.95203932778574 0.91902551442849 0.40710274729301 15.999 > 11 45 O 0.16902551442849 0.29796067221426 0.40710274729301 15.999 > 12 46 O 0.66902551442849 0.29796067221426 0.40710274729301 15.999 > 12 47 O 0.16902551442849 0.79796067221426 0.40710274729301 15.999 > 12 48 O 0.66902551442849 0.79796067221426 0.40710274729301 15.999 > 12 49 O 0.04796067221426 0.41902551442849 0.90710274729301 15.999 > 13 50 O 0.54796067221426 0.41902551442849 0.90710274729301 15.999 > 13 51 O 0.04796067221426 0.91902551442849 0.90710274729301 15.999 > 13 52 O 0.54796067221426 0.91902551442849 0.90710274729301 15.999 > 13 53 O 0.45203932778574 0.08097448557151 0.90710274729301 15.999 > 14 54 O 0.95203932778574 0.08097448557151 0.90710274729301 15.999 > 14 55 O 0.45203932778574 0.58097448557151 0.90710274729301 15.999 > 14 56 O 0.95203932778574 0.58097448557151 0.90710274729301 15.999 > 14 57 O 0.41902551442849 0.04796067221426 0.59289725270699 15.999 > 15 58 O 0.91902551442849 0.04796067221426 0.59289725270699 15.999 > 15 59 O 0.41902551442849 0.54796067221426 0.59289725270699 15.999 > 15 60 O 0.91902551442849 0.54796067221426 0.59289725270699 15.999 > 15 61 O 0.16902551442849 0.20203932778574 0.90710274729301 15.999 > 16 62 O 0.66902551442849 0.20203932778574 0.90710274729301 15.999 > 16 63 O 0.16902551442849 0.70203932778574 0.90710274729301 15.999 > 16 64 O 0.66902551442849 0.70203932778574 0.90710274729301 15.999 > 16 65 O 0.08097448557151 0.45203932778574 0.59289725270699 15.999 > 17 66 O 0.58097448557151 0.45203932778574 0.59289725270699 15.999 > 17 67 O 0.08097448557151 0.95203932778574 0.59289725270699 15.999 > 17 68 O 0.58097448557151 0.95203932778574 0.59289725270699 15.999 > 17 69 O 0.29796067221426 0.33097448557151 0.59289725270699 15.999 > 18 70 O 0.79796067221426 0.33097448557151 0.59289725270699 15.999 > 18 71 O 0.29796067221426 0.83097448557151 0.59289725270699 15.999 > 18 72 O 0.79796067221426 0.83097448557151 0.59289725270699 15.999 > 18 73 O 0.20203932778574 0.16902551442849 0.59289725270699 15.999 > 19 74 O 0.70203932778574 0.16902551442849 0.59289725270699 15.999 > 19 75 O 0.20203932778574 0.66902551442849 0.59289725270699 15.999 > 19 76 O 0.70203932778574 0.66902551442849 0.59289725270699 15.999 > 19 77 O 0.33097448557151 0.29796067221426 0.90710274729301 15.999 > 20 78 O 0.83097448557151 0.29796067221426 0.90710274729301 15.999 > 20 79 O 0.33097448557151 0.79796067221426 0.90710274729301 15.999 > 20 80 O 0.83097448557151 0.79796067221426 0.90710274729301 15.999 > 20 *81 Si 0.00000000000000 0.00000000000000 0.50000000000000 28.085 > 21 82 Si 0.50000000000000 0.00000000000000 0.50000000000000 28.085 > 21 83 Si 0.00000000000000 0.50000000000000 0.50000000000000 28.085 > 21 84 Si 0.50000000000000 0.50000000000000 0.50000000000000 28.085 > 21 85 Si 0.25000000000000 0.25000000000000 0.50000000000000 28.085 > 22 86 Si 0.75000000000000 0.25000000000000 0.50000000000000 28.085 > 22 87 Si 0.25000000000000 0.75000000000000 0.50000000000000 28.085 > 22 88 Si 0.75000000000000 0.75000000000000 0.50000000000000 28.085 > 22 89 Si 0.25000000000000 0.25000000000000 0.00000000000000 28.085 > 23 90 Si 0.75000000000000 0.25000000000000 0.00000000000000 28.085 > 23 91 Si 0.25000000000000 0.75000000000000 0.00000000000000 28.085 > 23 92 Si 0.75000000000000 0.75000000000000 0.00000000000000 28.085 > 23 93 Si 0.00000000000000 0.00000000000000 0.00000000000000 28.085 > 24 94 Si 0.50000000000000 0.00000000000000 0.00000000000000 28.085 > 24 95 Si 0.00000000000000 0.50000000000000 0.00000000000000 28.085 > 24 96 Si 0.50000000000000 0.50000000000000 0.00000000000000 28.085 > 24 *97 Sr 0.00000000000000 0.25000000000000 0.49056822490565 87.620 > 25 98 Sr 0.50000000000000 0.25000000000000 0.49056822490565 87.620 > 25 99 Sr 0.00000000000000 0.75000000000000 0.49056822490565 87.620 > 25 100 Sr 0.50000000000000 0.75000000000000 0.49056822490565 87.620 > 25 101 Sr 0.25000000000000 0.00000000000000 0.00943177509435 87.620 > 26 102 Sr 0.75000000000000 0.00000000000000 0.00943177509435 87.620 > 26 103 Sr 0.25000000000000 0.50000000000000 0.00943177509435 87.620 > 26 104 Sr 0.75000000000000 0.50000000000000 0.00943177509435 87.620 > 26 105 Sr 0.25000000000000 0.00000000000000 0.50943177509435 87.620 > 27 106 Sr 0.75000000000000 0.00000000000000 0.50943177509435 87.620 > 27 107 Sr 0.25000000000000 0.50000000000000 0.50943177509435 87.620 > 27 108 Sr 0.75000000000000 0.50000000000000 0.50943177509435 87.620 > 27 109 Sr 0.00000000000000 0.25000000000000 0.99056822490565 87.620 > 28 110 Sr 0.50000000000000 0.25000000000000 0.99056822490565 87.620 > 28 111 Sr 0.00000000000000 0.75000000000000 0.99056822490565 87.620 > 28 112 Sr 0.50000000000000 0.75000000000000 0.99056822490565 87.620 > 28 *113 Sr 0.34470131054437 0.34470131054437 0.25000000000000 87.620 > 29 114 Sr 0.84470131054437 0.34470131054437 0.25000000000000 87.620 > 29 115 Sr 0.34470131054437 0.84470131054437 0.25000000000000 87.620 > 29 116 Sr 0.84470131054437 0.84470131054437 0.25000000000000 87.620 > 29 117 Sr 0.40529868945563 0.09470131054437 0.25000000000000 87.620 > 30 118 Sr 0.90529868945563 0.09470131054437 0.25000000000000 87.620 > 30 119 Sr 0.40529868945563 0.59470131054437 0.25000000000000 87.620 > 30 120 Sr 0.90529868945563 0.59470131054437 0.25000000000000 87.620 > 30 121 Sr 0.09470131054437 0.40529868945563 0.25000000000000 87.620 > 31 122 Sr 0.59470131054437 0.40529868945563 0.25000000000000 87.620 > 31 123 Sr 0.09470131054437 0.90529868945563 0.25000000000000 87.620 > 31 124 Sr 0.59470131054437 0.90529868945563 0.25000000000000 87.620 > 31 125 Sr 0.15529868945563 0.15529868945563 0.25000000000000 87.620 > 32 126 Sr 0.65529868945563 0.15529868945563 0.25000000000000 87.620 > 32 127 Sr 0.15529868945563 0.65529868945563 0.25000000000000 87.620 > 32 128 Sr 0.65529868945563 0.65529868945563 0.25000000000000 87.620 > 32 129 Sr 0.40529868945563 0.40529868945563 0.75000000000000 87.620 > 33 130 Sr 0.90529868945563 0.40529868945563 0.75000000000000 87.620 > 33 131 Sr 0.40529868945563 0.90529868945563 0.75000000000000 87.620 > 33 132 Sr 0.90529868945563 0.90529868945563 0.75000000000000 87.620 > 33 133 Sr 0.34470131054437 0.15529868945563 0.75000000000000 87.620 > 34 134 Sr 0.84470131054437 0.15529868945563 0.75000000000000 87.620 > 34 135 Sr 0.34470131054437 0.65529868945563 0.75000000000000 87.620 > 34 136 Sr 0.84470131054437 0.65529868945563 0.75000000000000 87.620 > 34 137 Sr 0.15529868945563 0.34470131054437 0.75000000000000 87.620 > 35 138 Sr 0.65529868945563 0.34470131054437 0.75000000000000 87.620 > 35 139 Sr 0.15529868945563 0.84470131054437 0.75000000000000 87.620 > 35 140 Sr 0.65529868945563 0.84470131054437 0.75000000000000 87.620 > 35 141 Sr 0.09470131054437 0.09470131054437 0.75000000000000 87.620 > 36 142 Sr 0.59470131054437 0.09470131054437 0.75000000000000 87.620 > 36 143 Sr 0.09470131054437 0.59470131054437 0.75000000000000 87.620 > 36 144 Sr 0.59470131054437 0.59470131054437 0.75000000000000 87.620 > 36 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.4717587 0.0000000 0.0000000 0.0000000 3.4717587 0.0000000 0.0000000 0.0000000 3.4996226 -------------------------- Born effective charges -------------------------- 1 O -2.3835943 0.1285450 0.0000000 -0.1285450 -2.3835943 0.0000000 -0.0000000 0.0000000 -2.3252778 2 O -2.3835943 -0.1285450 0.0000000 0.1285450 -2.3835943 0.0000000 -0.0000000 0.0000000 -2.3252778 3 O -2.3835943 0.1285450 0.0000000 -0.1285450 -2.3835943 0.0000000 -0.0000000 0.0000000 -2.3252778 4 O -2.3835943 -0.1285450 0.0000000 0.1285450 -2.3835943 0.0000000 -0.0000000 0.0000000 -2.3252778 5 O -1.8201229 0.1950030 0.2534897 0.2033120 -2.1106586 -0.3702883 0.2643591 -0.3635169 -2.0693439 6 O -1.8201229 0.1950030 -0.2534897 0.2033120 -2.1106586 0.3702883 -0.2643591 0.3635169 -2.0693439 7 O -2.1106586 0.2033120 0.3702883 0.1950030 -1.8201229 -0.2534897 0.3635169 -0.2643591 -2.0693439 8 O -2.1106586 -0.2033120 -0.3702883 -0.1950030 -1.8201229 -0.2534897 -0.3635169 -0.2643591 -2.0693439 9 O -2.1106586 -0.2033120 0.3702883 -0.1950030 -1.8201229 0.2534897 0.3635169 0.2643591 -2.0693439 10 O -1.8201229 -0.1950030 0.2534897 -0.2033120 -2.1106586 0.3702883 0.2643591 0.3635169 -2.0693439 11 O -1.8201229 -0.1950030 -0.2534897 -0.2033120 -2.1106586 -0.3702883 -0.2643591 -0.3635169 -2.0693439 12 O -2.1106586 0.2033120 -0.3702883 0.1950030 -1.8201229 0.2534897 -0.3635169 0.2643591 -2.0693439 13 O -1.8201229 0.1950030 0.2534897 0.2033120 -2.1106586 -0.3702883 0.2643591 -0.3635169 -2.0693439 14 O -1.8201229 0.1950030 -0.2534897 0.2033120 -2.1106586 0.3702883 -0.2643591 0.3635169 -2.0693439 15 O -2.1106586 0.2033120 0.3702883 0.1950030 -1.8201229 -0.2534897 0.3635169 -0.2643591 -2.0693439 16 O -2.1106586 -0.2033120 -0.3702883 -0.1950030 -1.8201229 -0.2534897 -0.3635169 -0.2643591 -2.0693439 17 O -2.1106586 0.2033120 -0.3702883 0.1950030 -1.8201229 0.2534897 -0.3635169 0.2643591 -2.0693439 18 O -1.8201229 -0.1950030 -0.2534897 -0.2033120 -2.1106586 -0.3702883 -0.2643591 -0.3635169 -2.0693439 19 O -1.8201229 -0.1950030 0.2534897 -0.2033120 -2.1106586 0.3702883 0.2643591 0.3635169 -2.0693439 20 O -2.1106586 -0.2033120 0.3702883 -0.1950030 -1.8201229 0.2534897 0.3635169 0.2643591 -2.0693439 21 Si 2.7036121 -0.0250755 0.0000000 0.0250755 2.7036121 0.0000000 -0.0000000 0.0000000 3.1472143 22 Si 2.7036121 -0.0250755 0.0000000 0.0250755 2.7036121 0.0000000 -0.0000000 0.0000000 3.1472143 23 Si 2.7036121 0.0250755 0.0000000 -0.0250755 2.7036121 0.0000000 -0.0000000 0.0000000 3.1472143 24 Si 2.7036121 0.0250755 0.0000000 -0.0250755 2.7036121 0.0000000 -0.0000000 0.0000000 3.1472143 25 Sr 2.4464126 0.0055424 0.0000000 -0.0055424 2.4464126 0.0000000 -0.0000000 0.0000000 2.5838186 26 Sr 2.4464126 -0.0055424 0.0000000 0.0055424 2.4464126 0.0000000 -0.0000000 0.0000000 2.5838186 27 Sr 2.4464126 0.0055424 0.0000000 -0.0055424 2.4464126 0.0000000 -0.0000000 0.0000000 2.5838186 28 Sr 2.4464126 -0.0055424 0.0000000 0.0055424 2.4464126 0.0000000 -0.0000000 0.0000000 2.5838186 29 Sr 2.5475663 -0.0586498 0.0449540 -0.0586498 2.5475663 -0.0449540 0.0373129 -0.0373129 2.4358102 30 Sr 2.5475663 0.0586498 0.0449540 0.0586498 2.5475663 0.0449540 0.0373129 0.0373129 2.4358102 31 Sr 2.5475663 0.0586498 -0.0449540 0.0586498 2.5475663 -0.0449540 -0.0373129 -0.0373129 2.4358102 32 Sr 2.5475663 -0.0586498 -0.0449540 -0.0586498 2.5475663 0.0449540 -0.0373129 0.0373129 2.4358102 33 Sr 2.5475663 -0.0586498 0.0449540 -0.0586498 2.5475663 -0.0449540 0.0373129 -0.0373129 2.4358102 34 Sr 2.5475663 0.0586498 0.0449540 0.0586498 2.5475663 0.0449540 0.0373129 0.0373129 2.4358102 35 Sr 2.5475663 0.0586498 -0.0449540 0.0586498 2.5475663 -0.0449540 -0.0373129 -0.0373129 2.4358102 36 Sr 2.5475663 -0.0586498 -0.0449540 -0.0586498 2.5475663 0.0449540 -0.0373129 0.0373129 2.4358102 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 432/432 Permutation basis: 23760/23760 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1563 Number of blocks in projector: 1563 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: 628 Use submatrix version of eigh solver. (1) Block: 500 / 628 (2) Block: 250 / 500 (2) 244 eigenvectors found. (2) Block: 500 / 500 (2) 244 eigenvectors found. (2) Complementary block size: 12 (2) Compute compressed projector. (2) Use standard solver. (2) 6 eigenvectors found. (1) 494 eigenvectors found. (1) Block: 628 / 628 (1) 122 eigenvectors found. (1) Complementary block size: 12 (1) Compute compressed projector. (1) Use standard solver. (1) 6 eigenvectors found. --- Eigsh_solver_block: 2 / 4 --- Block_size: 379 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 349 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 207 Use standard eigh solver. Tree of FC basis block matrices: - (1563, 1540), data: False |-- (207, 202), data: True |-- (349, 343), data: True |-- (379, 373), data: True |-- (628, 622), data: False |-- (628, 6), data: (628, 12) @ (12, 6) |-- (128, 122), data: True |-- (500, 494), data: False |-- (500, 6), data: (500, 12) @ (12, 6) |-- (250, 244), data: True |-- (250, 244), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.005 Solver_block: 100 / 320 - Time: 2.808 Solver_block: 200 / 320 - Time: 2.786 Solver_block: 300 / 320 - Time: 2.800 Solver_block: 320 / 320 - Time: 0.666 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 9.125 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 432/432 Permutation basis: 23760/23760 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1563 Number of blocks in projector: 1563 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: 628 Use submatrix version of eigh solver. (1) Block: 500 / 628 (2) Block: 250 / 500 (2) 244 eigenvectors found. (2) Block: 500 / 500 (2) 244 eigenvectors found. (2) Complementary block size: 12 (2) Compute compressed projector. (2) Use standard solver. (2) 6 eigenvectors found. (1) 494 eigenvectors found. (1) Block: 628 / 628 (1) 122 eigenvectors found. (1) Complementary block size: 12 (1) Compute compressed projector. (1) Use standard solver. (1) 6 eigenvectors found. --- Eigsh_solver_block: 2 / 4 --- Block_size: 379 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 349 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 207 Use standard eigh solver. Tree of FC basis block matrices: - (1563, 1540), data: False |-- (207, 202), data: True |-- (349, 343), data: True |-- (379, 373), data: True |-- (628, 622), data: False |-- (628, 6), data: (628, 12) @ (12, 6) |-- (128, 122), data: True |-- (500, 494), data: False |-- (500, 6), data: (500, 12) @ (12, 6) |-- (250, 244), data: True |-- (250, 244), 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 20:50:47]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 20:50:48]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/ncc (130) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.936940180000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.936940180000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.773135099999999 Atomic positions (fractional): 1 O 0.00000000000000 0.50000000000000 0.71801168982034 15.999 2 O 0.50000000000000 0.00000000000000 0.78198831017966 15.999 3 O 0.50000000000000 0.00000000000000 0.28198831017966 15.999 4 O 0.00000000000000 0.50000000000000 0.21801168982034 15.999 5 O 0.40407865557148 0.66194897114301 0.09289725270699 15.999 6 O 0.59592134442852 0.33805102885699 0.09289725270699 15.999 7 O 0.66194897114301 0.40407865557148 0.40710274729301 15.999 8 O 0.16194897114301 0.09592134442852 0.09289725270699 15.999 9 O 0.83805102885699 0.90407865557148 0.09289725270699 15.999 10 O 0.09592134442852 0.16194897114301 0.40710274729301 15.999 11 O 0.90407865557148 0.83805102885699 0.40710274729301 15.999 12 O 0.33805102885699 0.59592134442852 0.40710274729301 15.999 13 O 0.09592134442852 0.83805102885699 0.90710274729301 15.999 14 O 0.90407865557148 0.16194897114301 0.90710274729301 15.999 15 O 0.83805102885699 0.09592134442852 0.59289725270699 15.999 16 O 0.33805102885699 0.40407865557148 0.90710274729301 15.999 17 O 0.16194897114301 0.90407865557148 0.59289725270699 15.999 18 O 0.59592134442852 0.66194897114301 0.59289725270699 15.999 19 O 0.40407865557148 0.33805102885699 0.59289725270699 15.999 20 O 0.66194897114301 0.59592134442852 0.90710274729301 15.999 21 Si 0.00000000000000 0.00000000000000 0.50000000000000 28.085 22 Si 0.50000000000000 0.50000000000000 0.50000000000000 28.085 23 Si 0.50000000000000 0.50000000000000 0.00000000000000 28.085 24 Si 0.00000000000000 0.00000000000000 0.00000000000000 28.085 25 Sr 0.00000000000000 0.50000000000000 0.49056822490565 87.620 26 Sr 0.50000000000000 0.00000000000000 0.00943177509435 87.620 27 Sr 0.50000000000000 0.00000000000000 0.50943177509435 87.620 28 Sr 0.00000000000000 0.50000000000000 0.99056822490565 87.620 29 Sr 0.68940262108874 0.68940262108874 0.25000000000000 87.620 30 Sr 0.81059737891126 0.18940262108874 0.25000000000000 87.620 31 Sr 0.18940262108874 0.81059737891126 0.25000000000000 87.620 32 Sr 0.31059737891126 0.31059737891126 0.25000000000000 87.620 33 Sr 0.81059737891126 0.81059737891126 0.75000000000000 87.620 34 Sr 0.68940262108874 0.31059737891126 0.75000000000000 87.620 35 Sr 0.31059737891126 0.68940262108874 0.75000000000000 87.620 36 Sr 0.18940262108874 0.18940262108874 0.75000000000000 87.620 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.873880359999999 0.000000000000000 0.000000000000000 b 0.000000000000000 13.873880359999999 0.000000000000000 c 0.000000000000000 0.000000000000000 10.773135099999999 Atomic positions (fractional): 1 O 0.00000000000000 0.25000000000000 0.71801168982034 15.999 > 1 2 O 0.50000000000000 0.25000000000000 0.71801168982034 15.999 > 1 3 O 0.00000000000000 0.75000000000000 0.71801168982034 15.999 > 1 4 O 0.50000000000000 0.75000000000000 0.71801168982034 15.999 > 1 5 O 0.25000000000000 0.00000000000000 0.78198831017966 15.999 > 5 6 O 0.75000000000000 0.00000000000000 0.78198831017966 15.999 > 5 7 O 0.25000000000000 0.50000000000000 0.78198831017966 15.999 > 5 8 O 0.75000000000000 0.50000000000000 0.78198831017966 15.999 > 5 9 O 0.25000000000000 0.00000000000000 0.28198831017966 15.999 > 9 10 O 0.75000000000000 0.00000000000000 0.28198831017966 15.999 > 9 11 O 0.25000000000000 0.50000000000000 0.28198831017966 15.999 > 9 12 O 0.75000000000000 0.50000000000000 0.28198831017966 15.999 > 9 13 O 0.00000000000000 0.25000000000000 0.21801168982034 15.999 > 13 14 O 0.50000000000000 0.25000000000000 0.21801168982034 15.999 > 13 15 O 0.00000000000000 0.75000000000000 0.21801168982034 15.999 > 13 16 O 0.50000000000000 0.75000000000000 0.21801168982034 15.999 > 13 17 O 0.20203932778574 0.33097448557151 0.09289725270699 15.999 > 17 18 O 0.70203932778574 0.33097448557151 0.09289725270699 15.999 > 17 19 O 0.20203932778574 0.83097448557151 0.09289725270699 15.999 > 17 20 O 0.70203932778574 0.83097448557151 0.09289725270699 15.999 > 17 21 O 0.29796067221426 0.16902551442849 0.09289725270699 15.999 > 21 22 O 0.79796067221426 0.16902551442849 0.09289725270699 15.999 > 21 23 O 0.29796067221426 0.66902551442849 0.09289725270699 15.999 > 21 24 O 0.79796067221426 0.66902551442849 0.09289725270699 15.999 > 21 25 O 0.33097448557151 0.20203932778574 0.40710274729301 15.999 > 25 26 O 0.83097448557151 0.20203932778574 0.40710274729301 15.999 > 25 27 O 0.33097448557151 0.70203932778574 0.40710274729301 15.999 > 25 28 O 0.83097448557151 0.70203932778574 0.40710274729301 15.999 > 25 29 O 0.08097448557151 0.04796067221426 0.09289725270699 15.999 > 29 30 O 0.58097448557151 0.04796067221426 0.09289725270699 15.999 > 29 31 O 0.08097448557151 0.54796067221426 0.09289725270699 15.999 > 29 32 O 0.58097448557151 0.54796067221426 0.09289725270699 15.999 > 29 33 O 0.41902551442849 0.45203932778574 0.09289725270699 15.999 > 33 34 O 0.91902551442849 0.45203932778574 0.09289725270699 15.999 > 33 35 O 0.41902551442849 0.95203932778574 0.09289725270699 15.999 > 33 36 O 0.91902551442849 0.95203932778574 0.09289725270699 15.999 > 33 37 O 0.04796067221426 0.08097448557151 0.40710274729301 15.999 > 37 38 O 0.54796067221426 0.08097448557151 0.40710274729301 15.999 > 37 39 O 0.04796067221426 0.58097448557151 0.40710274729301 15.999 > 37 40 O 0.54796067221426 0.58097448557151 0.40710274729301 15.999 > 37 41 O 0.45203932778574 0.41902551442849 0.40710274729301 15.999 > 41 42 O 0.95203932778574 0.41902551442849 0.40710274729301 15.999 > 41 43 O 0.45203932778574 0.91902551442849 0.40710274729301 15.999 > 41 44 O 0.95203932778574 0.91902551442849 0.40710274729301 15.999 > 41 45 O 0.16902551442849 0.29796067221426 0.40710274729301 15.999 > 45 46 O 0.66902551442849 0.29796067221426 0.40710274729301 15.999 > 45 47 O 0.16902551442849 0.79796067221426 0.40710274729301 15.999 > 45 48 O 0.66902551442849 0.79796067221426 0.40710274729301 15.999 > 45 49 O 0.04796067221426 0.41902551442849 0.90710274729301 15.999 > 49 50 O 0.54796067221426 0.41902551442849 0.90710274729301 15.999 > 49 51 O 0.04796067221426 0.91902551442849 0.90710274729301 15.999 > 49 52 O 0.54796067221426 0.91902551442849 0.90710274729301 15.999 > 49 53 O 0.45203932778574 0.08097448557151 0.90710274729301 15.999 > 53 54 O 0.95203932778574 0.08097448557151 0.90710274729301 15.999 > 53 55 O 0.45203932778574 0.58097448557151 0.90710274729301 15.999 > 53 56 O 0.95203932778574 0.58097448557151 0.90710274729301 15.999 > 53 57 O 0.41902551442849 0.04796067221426 0.59289725270699 15.999 > 57 58 O 0.91902551442849 0.04796067221426 0.59289725270699 15.999 > 57 59 O 0.41902551442849 0.54796067221426 0.59289725270699 15.999 > 57 60 O 0.91902551442849 0.54796067221426 0.59289725270699 15.999 > 57 61 O 0.16902551442849 0.20203932778574 0.90710274729301 15.999 > 61 62 O 0.66902551442849 0.20203932778574 0.90710274729301 15.999 > 61 63 O 0.16902551442849 0.70203932778574 0.90710274729301 15.999 > 61 64 O 0.66902551442849 0.70203932778574 0.90710274729301 15.999 > 61 65 O 0.08097448557151 0.45203932778574 0.59289725270699 15.999 > 65 66 O 0.58097448557151 0.45203932778574 0.59289725270699 15.999 > 65 67 O 0.08097448557151 0.95203932778574 0.59289725270699 15.999 > 65 68 O 0.58097448557151 0.95203932778574 0.59289725270699 15.999 > 65 69 O 0.29796067221426 0.33097448557151 0.59289725270699 15.999 > 69 70 O 0.79796067221426 0.33097448557151 0.59289725270699 15.999 > 69 71 O 0.29796067221426 0.83097448557151 0.59289725270699 15.999 > 69 72 O 0.79796067221426 0.83097448557151 0.59289725270699 15.999 > 69 73 O 0.20203932778574 0.16902551442849 0.59289725270699 15.999 > 73 74 O 0.70203932778574 0.16902551442849 0.59289725270699 15.999 > 73 75 O 0.20203932778574 0.66902551442849 0.59289725270699 15.999 > 73 76 O 0.70203932778574 0.66902551442849 0.59289725270699 15.999 > 73 77 O 0.33097448557151 0.29796067221426 0.90710274729301 15.999 > 77 78 O 0.83097448557151 0.29796067221426 0.90710274729301 15.999 > 77 79 O 0.33097448557151 0.79796067221426 0.90710274729301 15.999 > 77 80 O 0.83097448557151 0.79796067221426 0.90710274729301 15.999 > 77 81 Si 0.00000000000000 0.00000000000000 0.50000000000000 28.085 > 81 82 Si 0.50000000000000 0.00000000000000 0.50000000000000 28.085 > 81 83 Si 0.00000000000000 0.50000000000000 0.50000000000000 28.085 > 81 84 Si 0.50000000000000 0.50000000000000 0.50000000000000 28.085 > 81 85 Si 0.25000000000000 0.25000000000000 0.50000000000000 28.085 > 85 86 Si 0.75000000000000 0.25000000000000 0.50000000000000 28.085 > 85 87 Si 0.25000000000000 0.75000000000000 0.50000000000000 28.085 > 85 88 Si 0.75000000000000 0.75000000000000 0.50000000000000 28.085 > 85 89 Si 0.25000000000000 0.25000000000000 0.00000000000000 28.085 > 89 90 Si 0.75000000000000 0.25000000000000 0.00000000000000 28.085 > 89 91 Si 0.25000000000000 0.75000000000000 0.00000000000000 28.085 > 89 92 Si 0.75000000000000 0.75000000000000 0.00000000000000 28.085 > 89 93 Si 0.00000000000000 0.00000000000000 0.00000000000000 28.085 > 93 94 Si 0.50000000000000 0.00000000000000 0.00000000000000 28.085 > 93 95 Si 0.00000000000000 0.50000000000000 0.00000000000000 28.085 > 93 96 Si 0.50000000000000 0.50000000000000 0.00000000000000 28.085 > 93 97 Sr 0.00000000000000 0.25000000000000 0.49056822490565 87.620 > 97 98 Sr 0.50000000000000 0.25000000000000 0.49056822490565 87.620 > 97 99 Sr 0.00000000000000 0.75000000000000 0.49056822490565 87.620 > 97 100 Sr 0.50000000000000 0.75000000000000 0.49056822490565 87.620 > 97 101 Sr 0.25000000000000 0.00000000000000 0.00943177509435 87.620 > 101 102 Sr 0.75000000000000 0.00000000000000 0.00943177509435 87.620 > 101 103 Sr 0.25000000000000 0.50000000000000 0.00943177509435 87.620 > 101 104 Sr 0.75000000000000 0.50000000000000 0.00943177509435 87.620 > 101 105 Sr 0.25000000000000 0.00000000000000 0.50943177509435 87.620 > 105 106 Sr 0.75000000000000 0.00000000000000 0.50943177509435 87.620 > 105 107 Sr 0.25000000000000 0.50000000000000 0.50943177509435 87.620 > 105 108 Sr 0.75000000000000 0.50000000000000 0.50943177509435 87.620 > 105 109 Sr 0.00000000000000 0.25000000000000 0.99056822490565 87.620 > 109 110 Sr 0.50000000000000 0.25000000000000 0.99056822490565 87.620 > 109 111 Sr 0.00000000000000 0.75000000000000 0.99056822490565 87.620 > 109 112 Sr 0.50000000000000 0.75000000000000 0.99056822490565 87.620 > 109 113 Sr 0.34470131054437 0.34470131054437 0.25000000000000 87.620 > 113 114 Sr 0.84470131054437 0.34470131054437 0.25000000000000 87.620 > 113 115 Sr 0.34470131054437 0.84470131054437 0.25000000000000 87.620 > 113 116 Sr 0.84470131054437 0.84470131054437 0.25000000000000 87.620 > 113 117 Sr 0.40529868945563 0.09470131054437 0.25000000000000 87.620 > 117 118 Sr 0.90529868945563 0.09470131054437 0.25000000000000 87.620 > 117 119 Sr 0.40529868945563 0.59470131054437 0.25000000000000 87.620 > 117 120 Sr 0.90529868945563 0.59470131054437 0.25000000000000 87.620 > 117 121 Sr 0.09470131054437 0.40529868945563 0.25000000000000 87.620 > 121 122 Sr 0.59470131054437 0.40529868945563 0.25000000000000 87.620 > 121 123 Sr 0.09470131054437 0.90529868945563 0.25000000000000 87.620 > 121 124 Sr 0.59470131054437 0.90529868945563 0.25000000000000 87.620 > 121 125 Sr 0.15529868945563 0.15529868945563 0.25000000000000 87.620 > 125 126 Sr 0.65529868945563 0.15529868945563 0.25000000000000 87.620 > 125 127 Sr 0.15529868945563 0.65529868945563 0.25000000000000 87.620 > 125 128 Sr 0.65529868945563 0.65529868945563 0.25000000000000 87.620 > 125 129 Sr 0.40529868945563 0.40529868945563 0.75000000000000 87.620 > 129 130 Sr 0.90529868945563 0.40529868945563 0.75000000000000 87.620 > 129 131 Sr 0.40529868945563 0.90529868945563 0.75000000000000 87.620 > 129 132 Sr 0.90529868945563 0.90529868945563 0.75000000000000 87.620 > 129 133 Sr 0.34470131054437 0.15529868945563 0.75000000000000 87.620 > 133 134 Sr 0.84470131054437 0.15529868945563 0.75000000000000 87.620 > 133 135 Sr 0.34470131054437 0.65529868945563 0.75000000000000 87.620 > 133 136 Sr 0.84470131054437 0.65529868945563 0.75000000000000 87.620 > 133 137 Sr 0.15529868945563 0.34470131054437 0.75000000000000 87.620 > 137 138 Sr 0.65529868945563 0.34470131054437 0.75000000000000 87.620 > 137 139 Sr 0.15529868945563 0.84470131054437 0.75000000000000 87.620 > 137 140 Sr 0.65529868945563 0.84470131054437 0.75000000000000 87.620 > 137 141 Sr 0.09470131054437 0.09470131054437 0.75000000000000 87.620 > 141 142 Sr 0.59470131054437 0.09470131054437 0.75000000000000 87.620 > 141 143 Sr 0.09470131054437 0.59470131054437 0.75000000000000 87.620 > 141 144 Sr 0.59470131054437 0.59470131054437 0.75000000000000 87.620 > 141 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.4717587 0.0000000 0.0000000 0.0000000 3.4717587 0.0000000 0.0000000 0.0000000 3.4996226 -------------------------- Born effective charges -------------------------- 1 O -2.3835943 0.1285450 0.0000000 -0.1285450 -2.3835943 0.0000000 -0.0000000 0.0000000 -2.3252778 2 O -2.3835943 -0.1285450 0.0000000 0.1285450 -2.3835943 0.0000000 -0.0000000 0.0000000 -2.3252778 3 O -2.3835943 0.1285450 0.0000000 -0.1285450 -2.3835943 0.0000000 -0.0000000 0.0000000 -2.3252778 4 O -2.3835943 -0.1285450 0.0000000 0.1285450 -2.3835943 0.0000000 -0.0000000 0.0000000 -2.3252778 5 O -1.8201229 0.1950030 0.2534897 0.2033120 -2.1106586 -0.3702883 0.2643591 -0.3635169 -2.0693439 6 O -1.8201229 0.1950030 -0.2534897 0.2033120 -2.1106586 0.3702883 -0.2643591 0.3635169 -2.0693439 7 O -2.1106586 0.2033120 0.3702883 0.1950030 -1.8201229 -0.2534897 0.3635169 -0.2643591 -2.0693439 8 O -2.1106586 -0.2033120 -0.3702883 -0.1950030 -1.8201229 -0.2534897 -0.3635169 -0.2643591 -2.0693439 9 O -2.1106586 -0.2033120 0.3702883 -0.1950030 -1.8201229 0.2534897 0.3635169 0.2643591 -2.0693439 10 O -1.8201229 -0.1950030 0.2534897 -0.2033120 -2.1106586 0.3702883 0.2643591 0.3635169 -2.0693439 11 O -1.8201229 -0.1950030 -0.2534897 -0.2033120 -2.1106586 -0.3702883 -0.2643591 -0.3635169 -2.0693439 12 O -2.1106586 0.2033120 -0.3702883 0.1950030 -1.8201229 0.2534897 -0.3635169 0.2643591 -2.0693439 13 O -1.8201229 0.1950030 0.2534897 0.2033120 -2.1106586 -0.3702883 0.2643591 -0.3635169 -2.0693439 14 O -1.8201229 0.1950030 -0.2534897 0.2033120 -2.1106586 0.3702883 -0.2643591 0.3635169 -2.0693439 15 O -2.1106586 0.2033120 0.3702883 0.1950030 -1.8201229 -0.2534897 0.3635169 -0.2643591 -2.0693439 16 O -2.1106586 -0.2033120 -0.3702883 -0.1950030 -1.8201229 -0.2534897 -0.3635169 -0.2643591 -2.0693439 17 O -2.1106586 0.2033120 -0.3702883 0.1950030 -1.8201229 0.2534897 -0.3635169 0.2643591 -2.0693439 18 O -1.8201229 -0.1950030 -0.2534897 -0.2033120 -2.1106586 -0.3702883 -0.2643591 -0.3635169 -2.0693439 19 O -1.8201229 -0.1950030 0.2534897 -0.2033120 -2.1106586 0.3702883 0.2643591 0.3635169 -2.0693439 20 O -2.1106586 -0.2033120 0.3702883 -0.1950030 -1.8201229 0.2534897 0.3635169 0.2643591 -2.0693439 21 Si 2.7036121 -0.0250755 0.0000000 0.0250755 2.7036121 0.0000000 -0.0000000 0.0000000 3.1472143 22 Si 2.7036121 -0.0250755 0.0000000 0.0250755 2.7036121 0.0000000 -0.0000000 0.0000000 3.1472143 23 Si 2.7036121 0.0250755 0.0000000 -0.0250755 2.7036121 0.0000000 -0.0000000 0.0000000 3.1472143 24 Si 2.7036121 0.0250755 0.0000000 -0.0250755 2.7036121 0.0000000 -0.0000000 0.0000000 3.1472143 25 Sr 2.4464126 0.0055424 0.0000000 -0.0055424 2.4464126 0.0000000 -0.0000000 0.0000000 2.5838186 26 Sr 2.4464126 -0.0055424 0.0000000 0.0055424 2.4464126 0.0000000 -0.0000000 0.0000000 2.5838186 27 Sr 2.4464126 0.0055424 0.0000000 -0.0055424 2.4464126 0.0000000 -0.0000000 0.0000000 2.5838186 28 Sr 2.4464126 -0.0055424 0.0000000 0.0055424 2.4464126 0.0000000 -0.0000000 0.0000000 2.5838186 29 Sr 2.5475663 -0.0586498 0.0449540 -0.0586498 2.5475663 -0.0449540 0.0373129 -0.0373129 2.4358102 30 Sr 2.5475663 0.0586498 0.0449540 0.0586498 2.5475663 0.0449540 0.0373129 0.0373129 2.4358102 31 Sr 2.5475663 0.0586498 -0.0449540 0.0586498 2.5475663 -0.0449540 -0.0373129 -0.0373129 2.4358102 32 Sr 2.5475663 -0.0586498 -0.0449540 -0.0586498 2.5475663 0.0449540 -0.0373129 0.0373129 2.4358102 33 Sr 2.5475663 -0.0586498 0.0449540 -0.0586498 2.5475663 -0.0449540 0.0373129 -0.0373129 2.4358102 34 Sr 2.5475663 0.0586498 0.0449540 0.0586498 2.5475663 0.0449540 0.0373129 0.0373129 2.4358102 35 Sr 2.5475663 0.0586498 -0.0449540 0.0586498 2.5475663 -0.0449540 -0.0373129 -0.0373129 2.4358102 36 Sr 2.5475663 -0.0586498 -0.0449540 -0.0586498 2.5475663 0.0449540 -0.0373129 0.0373129 2.4358102 ---------------------------------------------------------------------------- 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 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 81, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 113, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000001 (xzx) -0.00000001 (xzx) -0.00000001 (xxz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000001 (xy) 0.00000001 (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 20:51:15]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 20:51:16]------------------------- 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: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/ncc (130) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.936940180000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.936940180000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.773135099999999 Atomic positions (fractional): 1 O 0.00000000000000 0.50000000000000 0.71801168982034 15.999 2 O 0.50000000000000 0.00000000000000 0.78198831017966 15.999 3 O 0.50000000000000 0.00000000000000 0.28198831017966 15.999 4 O 0.00000000000000 0.50000000000000 0.21801168982034 15.999 5 O 0.40407865557148 0.66194897114301 0.09289725270699 15.999 6 O 0.59592134442852 0.33805102885699 0.09289725270699 15.999 7 O 0.66194897114301 0.40407865557148 0.40710274729301 15.999 8 O 0.16194897114301 0.09592134442852 0.09289725270699 15.999 9 O 0.83805102885699 0.90407865557148 0.09289725270699 15.999 10 O 0.09592134442852 0.16194897114301 0.40710274729301 15.999 11 O 0.90407865557148 0.83805102885699 0.40710274729301 15.999 12 O 0.33805102885699 0.59592134442852 0.40710274729301 15.999 13 O 0.09592134442852 0.83805102885699 0.90710274729301 15.999 14 O 0.90407865557148 0.16194897114301 0.90710274729301 15.999 15 O 0.83805102885699 0.09592134442852 0.59289725270699 15.999 16 O 0.33805102885699 0.40407865557148 0.90710274729301 15.999 17 O 0.16194897114301 0.90407865557148 0.59289725270699 15.999 18 O 0.59592134442852 0.66194897114301 0.59289725270699 15.999 19 O 0.40407865557148 0.33805102885699 0.59289725270699 15.999 20 O 0.66194897114301 0.59592134442852 0.90710274729301 15.999 21 Si 0.00000000000000 0.00000000000000 0.50000000000000 28.085 22 Si 0.50000000000000 0.50000000000000 0.50000000000000 28.085 23 Si 0.50000000000000 0.50000000000000 0.00000000000000 28.085 24 Si 0.00000000000000 0.00000000000000 0.00000000000000 28.085 25 Sr 0.00000000000000 0.50000000000000 0.49056822490565 87.620 26 Sr 0.50000000000000 0.00000000000000 0.00943177509435 87.620 27 Sr 0.50000000000000 0.00000000000000 0.50943177509435 87.620 28 Sr 0.00000000000000 0.50000000000000 0.99056822490565 87.620 29 Sr 0.68940262108874 0.68940262108874 0.25000000000000 87.620 30 Sr 0.81059737891126 0.18940262108874 0.25000000000000 87.620 31 Sr 0.18940262108874 0.81059737891126 0.25000000000000 87.620 32 Sr 0.31059737891126 0.31059737891126 0.25000000000000 87.620 33 Sr 0.81059737891126 0.81059737891126 0.75000000000000 87.620 34 Sr 0.68940262108874 0.31059737891126 0.75000000000000 87.620 35 Sr 0.31059737891126 0.68940262108874 0.75000000000000 87.620 36 Sr 0.18940262108874 0.18940262108874 0.75000000000000 87.620 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.873880359999999 0.000000000000000 0.000000000000000 b 0.000000000000000 13.873880359999999 0.000000000000000 c 0.000000000000000 0.000000000000000 10.773135099999999 Atomic positions (fractional): 1 O 0.00000000000000 0.25000000000000 0.71801168982034 15.999 > 1 2 O 0.50000000000000 0.25000000000000 0.71801168982034 15.999 > 1 3 O 0.00000000000000 0.75000000000000 0.71801168982034 15.999 > 1 4 O 0.50000000000000 0.75000000000000 0.71801168982034 15.999 > 1 5 O 0.25000000000000 0.00000000000000 0.78198831017966 15.999 > 5 6 O 0.75000000000000 0.00000000000000 0.78198831017966 15.999 > 5 7 O 0.25000000000000 0.50000000000000 0.78198831017966 15.999 > 5 8 O 0.75000000000000 0.50000000000000 0.78198831017966 15.999 > 5 9 O 0.25000000000000 0.00000000000000 0.28198831017966 15.999 > 9 10 O 0.75000000000000 0.00000000000000 0.28198831017966 15.999 > 9 11 O 0.25000000000000 0.50000000000000 0.28198831017966 15.999 > 9 12 O 0.75000000000000 0.50000000000000 0.28198831017966 15.999 > 9 13 O 0.00000000000000 0.25000000000000 0.21801168982034 15.999 > 13 14 O 0.50000000000000 0.25000000000000 0.21801168982034 15.999 > 13 15 O 0.00000000000000 0.75000000000000 0.21801168982034 15.999 > 13 16 O 0.50000000000000 0.75000000000000 0.21801168982034 15.999 > 13 17 O 0.20203932778574 0.33097448557151 0.09289725270699 15.999 > 17 18 O 0.70203932778574 0.33097448557151 0.09289725270699 15.999 > 17 19 O 0.20203932778574 0.83097448557151 0.09289725270699 15.999 > 17 20 O 0.70203932778574 0.83097448557151 0.09289725270699 15.999 > 17 21 O 0.29796067221426 0.16902551442849 0.09289725270699 15.999 > 21 22 O 0.79796067221426 0.16902551442849 0.09289725270699 15.999 > 21 23 O 0.29796067221426 0.66902551442849 0.09289725270699 15.999 > 21 24 O 0.79796067221426 0.66902551442849 0.09289725270699 15.999 > 21 25 O 0.33097448557151 0.20203932778574 0.40710274729301 15.999 > 25 26 O 0.83097448557151 0.20203932778574 0.40710274729301 15.999 > 25 27 O 0.33097448557151 0.70203932778574 0.40710274729301 15.999 > 25 28 O 0.83097448557151 0.70203932778574 0.40710274729301 15.999 > 25 29 O 0.08097448557151 0.04796067221426 0.09289725270699 15.999 > 29 30 O 0.58097448557151 0.04796067221426 0.09289725270699 15.999 > 29 31 O 0.08097448557151 0.54796067221426 0.09289725270699 15.999 > 29 32 O 0.58097448557151 0.54796067221426 0.09289725270699 15.999 > 29 33 O 0.41902551442849 0.45203932778574 0.09289725270699 15.999 > 33 34 O 0.91902551442849 0.45203932778574 0.09289725270699 15.999 > 33 35 O 0.41902551442849 0.95203932778574 0.09289725270699 15.999 > 33 36 O 0.91902551442849 0.95203932778574 0.09289725270699 15.999 > 33 37 O 0.04796067221426 0.08097448557151 0.40710274729301 15.999 > 37 38 O 0.54796067221426 0.08097448557151 0.40710274729301 15.999 > 37 39 O 0.04796067221426 0.58097448557151 0.40710274729301 15.999 > 37 40 O 0.54796067221426 0.58097448557151 0.40710274729301 15.999 > 37 41 O 0.45203932778574 0.41902551442849 0.40710274729301 15.999 > 41 42 O 0.95203932778574 0.41902551442849 0.40710274729301 15.999 > 41 43 O 0.45203932778574 0.91902551442849 0.40710274729301 15.999 > 41 44 O 0.95203932778574 0.91902551442849 0.40710274729301 15.999 > 41 45 O 0.16902551442849 0.29796067221426 0.40710274729301 15.999 > 45 46 O 0.66902551442849 0.29796067221426 0.40710274729301 15.999 > 45 47 O 0.16902551442849 0.79796067221426 0.40710274729301 15.999 > 45 48 O 0.66902551442849 0.79796067221426 0.40710274729301 15.999 > 45 49 O 0.04796067221426 0.41902551442849 0.90710274729301 15.999 > 49 50 O 0.54796067221426 0.41902551442849 0.90710274729301 15.999 > 49 51 O 0.04796067221426 0.91902551442849 0.90710274729301 15.999 > 49 52 O 0.54796067221426 0.91902551442849 0.90710274729301 15.999 > 49 53 O 0.45203932778574 0.08097448557151 0.90710274729301 15.999 > 53 54 O 0.95203932778574 0.08097448557151 0.90710274729301 15.999 > 53 55 O 0.45203932778574 0.58097448557151 0.90710274729301 15.999 > 53 56 O 0.95203932778574 0.58097448557151 0.90710274729301 15.999 > 53 57 O 0.41902551442849 0.04796067221426 0.59289725270699 15.999 > 57 58 O 0.91902551442849 0.04796067221426 0.59289725270699 15.999 > 57 59 O 0.41902551442849 0.54796067221426 0.59289725270699 15.999 > 57 60 O 0.91902551442849 0.54796067221426 0.59289725270699 15.999 > 57 61 O 0.16902551442849 0.20203932778574 0.90710274729301 15.999 > 61 62 O 0.66902551442849 0.20203932778574 0.90710274729301 15.999 > 61 63 O 0.16902551442849 0.70203932778574 0.90710274729301 15.999 > 61 64 O 0.66902551442849 0.70203932778574 0.90710274729301 15.999 > 61 65 O 0.08097448557151 0.45203932778574 0.59289725270699 15.999 > 65 66 O 0.58097448557151 0.45203932778574 0.59289725270699 15.999 > 65 67 O 0.08097448557151 0.95203932778574 0.59289725270699 15.999 > 65 68 O 0.58097448557151 0.95203932778574 0.59289725270699 15.999 > 65 69 O 0.29796067221426 0.33097448557151 0.59289725270699 15.999 > 69 70 O 0.79796067221426 0.33097448557151 0.59289725270699 15.999 > 69 71 O 0.29796067221426 0.83097448557151 0.59289725270699 15.999 > 69 72 O 0.79796067221426 0.83097448557151 0.59289725270699 15.999 > 69 73 O 0.20203932778574 0.16902551442849 0.59289725270699 15.999 > 73 74 O 0.70203932778574 0.16902551442849 0.59289725270699 15.999 > 73 75 O 0.20203932778574 0.66902551442849 0.59289725270699 15.999 > 73 76 O 0.70203932778574 0.66902551442849 0.59289725270699 15.999 > 73 77 O 0.33097448557151 0.29796067221426 0.90710274729301 15.999 > 77 78 O 0.83097448557151 0.29796067221426 0.90710274729301 15.999 > 77 79 O 0.33097448557151 0.79796067221426 0.90710274729301 15.999 > 77 80 O 0.83097448557151 0.79796067221426 0.90710274729301 15.999 > 77 81 Si 0.00000000000000 0.00000000000000 0.50000000000000 28.085 > 81 82 Si 0.50000000000000 0.00000000000000 0.50000000000000 28.085 > 81 83 Si 0.00000000000000 0.50000000000000 0.50000000000000 28.085 > 81 84 Si 0.50000000000000 0.50000000000000 0.50000000000000 28.085 > 81 85 Si 0.25000000000000 0.25000000000000 0.50000000000000 28.085 > 85 86 Si 0.75000000000000 0.25000000000000 0.50000000000000 28.085 > 85 87 Si 0.25000000000000 0.75000000000000 0.50000000000000 28.085 > 85 88 Si 0.75000000000000 0.75000000000000 0.50000000000000 28.085 > 85 89 Si 0.25000000000000 0.25000000000000 0.00000000000000 28.085 > 89 90 Si 0.75000000000000 0.25000000000000 0.00000000000000 28.085 > 89 91 Si 0.25000000000000 0.75000000000000 0.00000000000000 28.085 > 89 92 Si 0.75000000000000 0.75000000000000 0.00000000000000 28.085 > 89 93 Si 0.00000000000000 0.00000000000000 0.00000000000000 28.085 > 93 94 Si 0.50000000000000 0.00000000000000 0.00000000000000 28.085 > 93 95 Si 0.00000000000000 0.50000000000000 0.00000000000000 28.085 > 93 96 Si 0.50000000000000 0.50000000000000 0.00000000000000 28.085 > 93 97 Sr 0.00000000000000 0.25000000000000 0.49056822490565 87.620 > 97 98 Sr 0.50000000000000 0.25000000000000 0.49056822490565 87.620 > 97 99 Sr 0.00000000000000 0.75000000000000 0.49056822490565 87.620 > 97 100 Sr 0.50000000000000 0.75000000000000 0.49056822490565 87.620 > 97 101 Sr 0.25000000000000 0.00000000000000 0.00943177509435 87.620 > 101 102 Sr 0.75000000000000 0.00000000000000 0.00943177509435 87.620 > 101 103 Sr 0.25000000000000 0.50000000000000 0.00943177509435 87.620 > 101 104 Sr 0.75000000000000 0.50000000000000 0.00943177509435 87.620 > 101 105 Sr 0.25000000000000 0.00000000000000 0.50943177509435 87.620 > 105 106 Sr 0.75000000000000 0.00000000000000 0.50943177509435 87.620 > 105 107 Sr 0.25000000000000 0.50000000000000 0.50943177509435 87.620 > 105 108 Sr 0.75000000000000 0.50000000000000 0.50943177509435 87.620 > 105 109 Sr 0.00000000000000 0.25000000000000 0.99056822490565 87.620 > 109 110 Sr 0.50000000000000 0.25000000000000 0.99056822490565 87.620 > 109 111 Sr 0.00000000000000 0.75000000000000 0.99056822490565 87.620 > 109 112 Sr 0.50000000000000 0.75000000000000 0.99056822490565 87.620 > 109 113 Sr 0.34470131054437 0.34470131054437 0.25000000000000 87.620 > 113 114 Sr 0.84470131054437 0.34470131054437 0.25000000000000 87.620 > 113 115 Sr 0.34470131054437 0.84470131054437 0.25000000000000 87.620 > 113 116 Sr 0.84470131054437 0.84470131054437 0.25000000000000 87.620 > 113 117 Sr 0.40529868945563 0.09470131054437 0.25000000000000 87.620 > 117 118 Sr 0.90529868945563 0.09470131054437 0.25000000000000 87.620 > 117 119 Sr 0.40529868945563 0.59470131054437 0.25000000000000 87.620 > 117 120 Sr 0.90529868945563 0.59470131054437 0.25000000000000 87.620 > 117 121 Sr 0.09470131054437 0.40529868945563 0.25000000000000 87.620 > 121 122 Sr 0.59470131054437 0.40529868945563 0.25000000000000 87.620 > 121 123 Sr 0.09470131054437 0.90529868945563 0.25000000000000 87.620 > 121 124 Sr 0.59470131054437 0.90529868945563 0.25000000000000 87.620 > 121 125 Sr 0.15529868945563 0.15529868945563 0.25000000000000 87.620 > 125 126 Sr 0.65529868945563 0.15529868945563 0.25000000000000 87.620 > 125 127 Sr 0.15529868945563 0.65529868945563 0.25000000000000 87.620 > 125 128 Sr 0.65529868945563 0.65529868945563 0.25000000000000 87.620 > 125 129 Sr 0.40529868945563 0.40529868945563 0.75000000000000 87.620 > 129 130 Sr 0.90529868945563 0.40529868945563 0.75000000000000 87.620 > 129 131 Sr 0.40529868945563 0.90529868945563 0.75000000000000 87.620 > 129 132 Sr 0.90529868945563 0.90529868945563 0.75000000000000 87.620 > 129 133 Sr 0.34470131054437 0.15529868945563 0.75000000000000 87.620 > 133 134 Sr 0.84470131054437 0.15529868945563 0.75000000000000 87.620 > 133 135 Sr 0.34470131054437 0.65529868945563 0.75000000000000 87.620 > 133 136 Sr 0.84470131054437 0.65529868945563 0.75000000000000 87.620 > 133 137 Sr 0.15529868945563 0.34470131054437 0.75000000000000 87.620 > 137 138 Sr 0.65529868945563 0.34470131054437 0.75000000000000 87.620 > 137 139 Sr 0.15529868945563 0.84470131054437 0.75000000000000 87.620 > 137 140 Sr 0.65529868945563 0.84470131054437 0.75000000000000 87.620 > 137 141 Sr 0.09470131054437 0.09470131054437 0.75000000000000 87.620 > 141 142 Sr 0.59470131054437 0.09470131054437 0.75000000000000 87.620 > 141 143 Sr 0.09470131054437 0.59470131054437 0.75000000000000 87.620 > 141 144 Sr 0.59470131054437 0.59470131054437 0.75000000000000 87.620 > 141 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.4717587 0.0000000 0.0000000 0.0000000 3.4717587 0.0000000 0.0000000 0.0000000 3.4996226 -------------------------- Born effective charges -------------------------- 1 O -2.3835943 0.1285450 0.0000000 -0.1285450 -2.3835943 0.0000000 -0.0000000 0.0000000 -2.3252778 2 O -2.3835943 -0.1285450 0.0000000 0.1285450 -2.3835943 0.0000000 -0.0000000 0.0000000 -2.3252778 3 O -2.3835943 0.1285450 0.0000000 -0.1285450 -2.3835943 0.0000000 -0.0000000 0.0000000 -2.3252778 4 O -2.3835943 -0.1285450 0.0000000 0.1285450 -2.3835943 0.0000000 -0.0000000 0.0000000 -2.3252778 5 O -1.8201229 0.1950030 0.2534897 0.2033120 -2.1106586 -0.3702883 0.2643591 -0.3635169 -2.0693439 6 O -1.8201229 0.1950030 -0.2534897 0.2033120 -2.1106586 0.3702883 -0.2643591 0.3635169 -2.0693439 7 O -2.1106586 0.2033120 0.3702883 0.1950030 -1.8201229 -0.2534897 0.3635169 -0.2643591 -2.0693439 8 O -2.1106586 -0.2033120 -0.3702883 -0.1950030 -1.8201229 -0.2534897 -0.3635169 -0.2643591 -2.0693439 9 O -2.1106586 -0.2033120 0.3702883 -0.1950030 -1.8201229 0.2534897 0.3635169 0.2643591 -2.0693439 10 O -1.8201229 -0.1950030 0.2534897 -0.2033120 -2.1106586 0.3702883 0.2643591 0.3635169 -2.0693439 11 O -1.8201229 -0.1950030 -0.2534897 -0.2033120 -2.1106586 -0.3702883 -0.2643591 -0.3635169 -2.0693439 12 O -2.1106586 0.2033120 -0.3702883 0.1950030 -1.8201229 0.2534897 -0.3635169 0.2643591 -2.0693439 13 O -1.8201229 0.1950030 0.2534897 0.2033120 -2.1106586 -0.3702883 0.2643591 -0.3635169 -2.0693439 14 O -1.8201229 0.1950030 -0.2534897 0.2033120 -2.1106586 0.3702883 -0.2643591 0.3635169 -2.0693439 15 O -2.1106586 0.2033120 0.3702883 0.1950030 -1.8201229 -0.2534897 0.3635169 -0.2643591 -2.0693439 16 O -2.1106586 -0.2033120 -0.3702883 -0.1950030 -1.8201229 -0.2534897 -0.3635169 -0.2643591 -2.0693439 17 O -2.1106586 0.2033120 -0.3702883 0.1950030 -1.8201229 0.2534897 -0.3635169 0.2643591 -2.0693439 18 O -1.8201229 -0.1950030 -0.2534897 -0.2033120 -2.1106586 -0.3702883 -0.2643591 -0.3635169 -2.0693439 19 O -1.8201229 -0.1950030 0.2534897 -0.2033120 -2.1106586 0.3702883 0.2643591 0.3635169 -2.0693439 20 O -2.1106586 -0.2033120 0.3702883 -0.1950030 -1.8201229 0.2534897 0.3635169 0.2643591 -2.0693439 21 Si 2.7036121 -0.0250755 0.0000000 0.0250755 2.7036121 0.0000000 -0.0000000 0.0000000 3.1472143 22 Si 2.7036121 -0.0250755 0.0000000 0.0250755 2.7036121 0.0000000 -0.0000000 0.0000000 3.1472143 23 Si 2.7036121 0.0250755 0.0000000 -0.0250755 2.7036121 0.0000000 -0.0000000 0.0000000 3.1472143 24 Si 2.7036121 0.0250755 0.0000000 -0.0250755 2.7036121 0.0000000 -0.0000000 0.0000000 3.1472143 25 Sr 2.4464126 0.0055424 0.0000000 -0.0055424 2.4464126 0.0000000 -0.0000000 0.0000000 2.5838186 26 Sr 2.4464126 -0.0055424 0.0000000 0.0055424 2.4464126 0.0000000 -0.0000000 0.0000000 2.5838186 27 Sr 2.4464126 0.0055424 0.0000000 -0.0055424 2.4464126 0.0000000 -0.0000000 0.0000000 2.5838186 28 Sr 2.4464126 -0.0055424 0.0000000 0.0055424 2.4464126 0.0000000 -0.0000000 0.0000000 2.5838186 29 Sr 2.5475663 -0.0586498 0.0449540 -0.0586498 2.5475663 -0.0449540 0.0373129 -0.0373129 2.4358102 30 Sr 2.5475663 0.0586498 0.0449540 0.0586498 2.5475663 0.0449540 0.0373129 0.0373129 2.4358102 31 Sr 2.5475663 0.0586498 -0.0449540 0.0586498 2.5475663 -0.0449540 -0.0373129 -0.0373129 2.4358102 32 Sr 2.5475663 -0.0586498 -0.0449540 -0.0586498 2.5475663 0.0449540 -0.0373129 0.0373129 2.4358102 33 Sr 2.5475663 -0.0586498 0.0449540 -0.0586498 2.5475663 -0.0449540 0.0373129 -0.0373129 2.4358102 34 Sr 2.5475663 0.0586498 0.0449540 0.0586498 2.5475663 0.0449540 0.0373129 0.0373129 2.4358102 35 Sr 2.5475663 0.0586498 -0.0449540 0.0586498 2.5475663 -0.0449540 -0.0373129 -0.0373129 2.4358102 36 Sr 2.5475663 -0.0586498 -0.0449540 -0.0586498 2.5475663 0.0449540 -0.0373129 0.0373129 2.4358102 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000001 (xzx) -0.00000001 (xzx) -0.00000001 (xxz) Max drift of fc2: -0.00000000 (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: 0.52, Number of G-points: 303, Lambda: 0.10 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/30) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.633 ( 0.000 0.000 0.000) 0.000 1.633 ( 0.000 0.000 0.000) 0.000 1.770 ( 0.000 0.000 -0.000) 0.000 1.770 ( 0.000 -0.000 0.000) 0.000 2.415 ( 0.000 -0.000 -0.000) 0.000 2.441 ( 0.000 0.000 -0.000) 0.000 2.441 ( -0.000 0.000 0.000) 0.000 2.600 ( 0.000 0.000 0.000) 0.000 2.600 ( -0.000 0.000 0.000) 0.000 2.714 ( -0.000 0.000 -0.000) 0.000 2.784 ( 0.000 0.000 0.000) 0.000 2.817 ( 0.000 0.000 0.000) 0.000 2.817 ( -0.000 -0.000 -0.000) 0.000 2.921 ( 0.000 0.000 -0.000) 0.000 3.004 ( -0.000 0.000 0.000) 0.000 3.651 ( 0.000 0.000 -0.000) 0.000 3.803 ( 0.000 0.000 0.000) 0.000 3.803 ( 0.000 -0.000 -0.000) 0.000 3.916 ( 0.000 0.000 0.000) 0.000 3.916 ( -0.000 0.000 -0.000) 0.000 4.042 ( -0.000 0.000 -0.000) 0.000 4.141 ( 0.000 0.000 0.000) 0.000 4.385 ( 0.000 0.000 0.000) 0.000 4.574 ( 0.000 0.000 0.000) 0.000 4.574 ( 0.000 0.000 0.000) 0.000 4.666 ( 0.000 0.000 -0.000) 0.000 4.788 ( 0.000 0.000 0.000) 0.000 4.799 ( 0.000 0.000 -0.000) 0.000 4.799 ( -0.000 0.000 0.000) 0.000 4.914 ( 0.000 -0.000 0.000) 0.000 4.914 ( -0.000 0.000 0.000) 0.000 5.066 ( 0.000 -0.000 0.000) 0.000 5.273 ( 0.000 0.000 0.000) 0.000 5.275 ( 0.000 0.000 0.000) 0.000 5.275 ( -0.000 0.000 0.000) 0.000 5.407 ( 0.000 0.000 0.000) 0.000 5.407 ( -0.000 0.000 0.000) 0.000 5.483 ( 0.000 0.000 0.000) 0.000 5.484 ( -0.000 0.000 0.000) 0.000 5.625 ( 0.000 -0.000 0.000) 0.000 5.701 ( 0.000 0.000 0.000) 0.000 5.701 ( 0.000 0.000 0.000) 0.000 5.713 ( -0.000 0.000 0.000) 0.000 5.763 ( -0.000 0.000 0.000) 0.000 5.763 ( 0.000 0.000 0.000) 0.000 5.885 ( -0.000 0.000 0.000) 0.000 5.885 ( 0.000 0.000 0.000) 0.000 6.282 ( 0.000 0.000 0.000) 0.000 6.438 ( 0.000 -0.000 -0.000) 0.000 6.453 ( -0.000 0.000 0.000) 0.000 6.453 ( 0.000 0.000 0.000) 0.000 6.539 ( 0.000 0.000 0.000) 0.000 6.762 ( 0.000 0.000 -0.000) 0.000 6.762 ( 0.000 0.000 0.000) 0.000 7.034 ( 0.000 -0.000 0.000) 0.000 7.123 ( 0.000 -0.000 0.000) 0.000 7.146 ( -0.000 0.000 -0.000) 0.000 8.135 ( 0.000 0.000 0.000) 0.000 8.459 ( -0.000 0.000 0.000) 0.000 8.459 ( 0.000 0.000 -0.000) 0.000 8.606 ( 0.000 0.000 0.000) 0.000 8.606 ( 0.000 0.000 -0.000) 0.000 8.763 ( 0.000 0.000 0.000) 0.000 9.396 ( 0.000 -0.000 0.000) 0.000 10.016 ( -0.000 0.000 0.000) 0.000 10.131 ( -0.000 0.000 0.000) 0.000 10.267 ( -0.000 0.000 0.000) 0.000 10.275 ( 0.000 0.000 0.000) 0.000 10.275 ( -0.000 0.000 0.000) 0.000 10.445 ( 0.000 0.000 0.000) 0.000 10.897 ( 0.000 0.000 0.000) 0.000 10.897 ( -0.000 0.000 0.000) 0.000 10.957 ( 0.000 -0.000 -0.000) 0.000 11.097 ( 0.000 -0.000 0.000) 0.000 11.707 ( 0.000 -0.000 0.000) 0.000 12.348 ( 0.000 -0.000 0.000) 0.000 12.932 ( 0.000 0.000 0.000) 0.000 14.005 ( 0.000 0.000 0.000) 0.000 14.005 ( 0.000 -0.000 -0.000) 0.000 14.443 ( 0.000 0.000 0.000) 0.000 14.443 ( 0.000 0.000 0.000) 0.000 14.454 ( 0.000 0.000 0.000) 0.000 14.454 ( 0.000 -0.000 0.000) 0.000 14.494 ( 0.000 0.000 0.000) 0.000 14.494 ( 0.000 0.000 0.000) 0.000 14.730 ( -0.000 0.000 -0.000) 0.000 14.876 ( 0.000 -0.000 -0.000) 0.000 15.243 ( -0.000 0.000 0.000) 0.000 15.441 ( 0.000 0.000 0.000) 0.000 24.648 ( 0.000 0.000 0.000) 0.000 24.695 ( 0.000 0.000 0.000) 0.000 24.752 ( 0.000 0.000 -0.000) 0.000 24.892 ( 0.000 -0.000 0.000) 0.000 26.025 ( 0.000 0.000 -0.000) 0.000 26.025 ( 0.000 0.000 -0.000) 0.000 26.373 ( 0.000 0.000 0.000) 0.000 26.373 ( 0.000 0.000 0.000) 0.000 26.430 ( -0.000 0.000 0.000) 0.000 26.430 ( 0.000 0.000 0.000) 0.000 26.953 ( 0.000 0.000 0.000) 0.000 26.953 ( 0.000 0.000 0.000) 0.000 27.120 ( 0.000 -0.000 0.000) 0.000 27.247 ( 0.000 -0.000 0.000) 0.000 27.261 ( -0.000 0.000 0.000) 0.000 29.120 ( 0.000 0.000 -0.000) 0.000 ======================= Grid point 1 (2/30) ======================= q-point: ( 0.14 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.621 ( 29.459 0.000 0.000) 29.459 0.726 ( 33.966 0.000 0.000) 33.966 0.935 ( 38.648 0.000 0.000) 38.648 1.743 ( 9.180 0.000 0.000) 9.180 1.752 ( 9.649 0.000 0.000) 9.649 1.850 ( 9.500 0.000 0.000) 9.500 1.947 ( 14.053 0.000 0.000) 14.053 2.279 ( -3.991 0.000 0.000) 3.991 2.356 ( -1.124 0.000 0.000) 1.124 2.553 ( -5.308 0.000 0.000) 5.308 2.645 ( 11.658 0.000 0.000) 11.658 2.687 ( -4.066 0.000 0.000) 4.066 2.717 ( 8.568 0.000 0.000) 8.568 2.798 ( 5.663 0.000 0.000) 5.663 2.817 ( 3.977 0.000 0.000) 3.977 2.855 ( 4.964 0.000 0.000) 4.964 3.149 ( 12.250 0.000 0.000) 12.250 3.320 ( 24.498 0.000 0.000) 24.498 3.723 ( 7.833 0.000 0.000) 7.833 3.785 ( -12.730 0.000 0.000) 12.730 3.820 ( 1.939 0.000 0.000) 1.939 3.833 ( -7.665 0.000 0.000) 7.665 3.854 ( 3.681 0.000 0.000) 3.681 4.128 ( -0.317 0.000 0.000) 0.317 4.242 ( -8.771 0.000 0.000) 8.771 4.256 ( 9.501 0.000 0.000) 9.501 4.458 ( -9.502 0.000 0.000) 9.502 4.606 ( -11.864 0.000 0.000) 11.864 4.661 ( -0.681 0.000 0.000) 0.681 4.672 ( 5.564 0.000 0.000) 5.564 4.721 ( -9.595 0.000 0.000) 9.595 4.791 ( -0.609 0.000 0.000) 0.609 4.858 ( -4.471 0.000 0.000) 4.471 5.043 ( -1.665 0.000 0.000) 1.665 5.200 ( 0.993 0.000 0.000) 0.993 5.317 ( -6.957 0.000 0.000) 6.957 5.317 ( 3.785 0.000 0.000) 3.785 5.350 ( -5.991 0.000 0.000) 5.991 5.368 ( 7.435 0.000 0.000) 7.435 5.373 ( 3.460 0.000 0.000) 3.460 5.437 ( -4.206 0.000 0.000) 4.206 5.542 ( 0.379 0.000 0.000) 0.379 5.635 ( -2.201 0.000 0.000) 2.201 5.653 ( 2.565 0.000 0.000) 2.565 5.728 ( -0.479 0.000 0.000) 0.479 5.759 ( 4.469 0.000 0.000) 4.469 5.792 ( 8.025 0.000 0.000) 8.025 5.835 ( -4.295 0.000 0.000) 4.295 6.003 ( 6.618 0.000 0.000) 6.618 6.157 ( -7.074 0.000 0.000) 7.074 6.361 ( -5.664 0.000 0.000) 5.664 6.418 ( -3.597 0.000 0.000) 3.597 6.443 ( 0.343 0.000 0.000) 0.343 6.558 ( -12.777 0.000 0.000) 12.777 6.674 ( 7.077 0.000 0.000) 7.077 6.772 ( 0.365 0.000 0.000) 0.365 6.995 ( -5.938 0.000 0.000) 5.938 7.120 ( 1.569 0.000 0.000) 1.569 7.291 ( 7.464 0.000 0.000) 7.464 7.401 ( -7.019 0.000 0.000) 7.019 8.150 ( 1.615 0.000 0.000) 1.615 8.464 ( 2.514 0.000 0.000) 2.514 8.580 ( 11.314 0.000 0.000) 11.314 8.722 ( -3.857 0.000 0.000) 3.857 8.733 ( 11.952 0.000 0.000) 11.952 9.565 ( 14.373 0.000 0.000) 14.373 9.983 ( -3.464 0.000 0.000) 3.464 10.018 ( -10.033 0.000 0.000) 10.033 10.086 ( 2.054 0.000 0.000) 2.054 10.268 ( 4.399 0.000 0.000) 4.399 10.379 ( 4.596 0.000 0.000) 4.596 10.482 ( 3.487 0.000 0.000) 3.487 10.658 ( -13.342 0.000 0.000) 13.342 10.796 ( -9.517 0.000 0.000) 9.517 10.911 ( -5.819 0.000 0.000) 5.819 11.161 ( -10.966 0.000 0.000) 10.966 11.341 ( 15.492 0.000 0.000) 15.492 11.652 ( -5.380 0.000 0.000) 5.380 12.332 ( -1.800 0.000 0.000) 1.800 12.606 ( -26.177 0.000 0.000) 26.177 14.087 ( 1.364 0.000 0.000) 1.364 14.172 ( 11.010 0.000 0.000) 11.010 14.450 ( -0.376 0.000 0.000) 0.376 14.461 ( 2.144 0.000 0.000) 2.144 14.462 ( -2.675 0.000 0.000) 2.675 14.485 ( 2.609 0.000 0.000) 2.609 14.493 ( 0.174 0.000 0.000) 0.174 14.735 ( 0.360 0.000 0.000) 0.360 14.892 ( 1.291 0.000 0.000) 1.291 15.004 ( -0.219 0.000 0.000) 0.219 15.282 ( 3.206 0.000 0.000) 3.206 15.427 ( -1.252 0.000 0.000) 1.252 24.659 ( 1.007 0.000 0.000) 1.007 24.696 ( 0.090 0.000 0.000) 0.090 24.744 ( -0.699 0.000 0.000) 0.699 24.876 ( -1.440 0.000 0.000) 1.440 26.074 ( 4.334 0.000 0.000) 4.334 26.112 ( 1.322 0.000 0.000) 1.322 26.360 ( -1.262 0.000 0.000) 1.262 26.376 ( 0.241 0.000 0.000) 0.241 26.468 ( 3.509 0.000 0.000) 3.509 26.926 ( -2.549 0.000 0.000) 2.549 26.990 ( 3.298 0.000 0.000) 3.298 27.120 ( -0.011 0.000 0.000) 0.011 27.260 ( 1.461 0.000 0.000) 1.461 27.319 ( 5.684 0.000 0.000) 5.684 27.916 ( -3.655 0.000 0.000) 3.655 28.982 ( -12.881 0.000 0.000) 12.881 ======================= Grid point 2 (3/30) ======================= q-point: ( 0.29 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.201 ( 26.505 0.000 0.000) 26.505 1.368 ( 27.453 0.000 0.000) 27.453 1.491 ( 18.241 0.000 0.000) 18.241 1.924 ( 4.743 0.000 0.000) 4.743 1.946 ( 9.311 0.000 0.000) 9.311 2.077 ( -1.460 0.000 0.000) 1.460 2.099 ( 6.765 0.000 0.000) 6.765 2.434 ( 17.315 0.000 0.000) 17.315 2.491 ( -0.312 0.000 0.000) 0.312 2.559 ( -7.366 0.000 0.000) 7.366 2.589 ( 25.104 0.000 0.000) 25.104 2.803 ( 0.895 0.000 0.000) 0.895 2.877 ( 9.044 0.000 0.000) 9.044 2.948 ( 9.718 0.000 0.000) 9.718 2.958 ( 7.757 0.000 0.000) 7.757 3.042 ( 8.468 0.000 0.000) 8.468 3.352 ( 7.692 0.000 0.000) 7.692 3.491 ( -11.876 0.000 0.000) 11.876 3.642 ( -9.163 0.000 0.000) 9.163 3.849 ( -3.905 0.000 0.000) 3.905 3.852 ( 20.218 0.000 0.000) 20.218 3.909 ( 7.185 0.000 0.000) 7.185 3.983 ( 15.093 0.000 0.000) 15.093 4.141 ( 3.376 0.000 0.000) 3.376 4.163 ( 2.049 0.000 0.000) 2.049 4.269 ( -7.027 0.000 0.000) 7.027 4.363 ( -11.536 0.000 0.000) 11.536 4.440 ( 8.323 0.000 0.000) 8.323 4.447 ( -15.216 0.000 0.000) 15.216 4.621 ( -4.328 0.000 0.000) 4.328 4.762 ( 3.352 0.000 0.000) 3.352 4.766 ( -4.580 0.000 0.000) 4.580 4.790 ( 1.160 0.000 0.000) 1.160 4.996 ( -4.224 0.000 0.000) 4.224 5.054 ( -18.897 0.000 0.000) 18.897 5.221 ( -4.592 0.000 0.000) 4.592 5.230 ( 1.819 0.000 0.000) 1.819 5.269 ( -4.284 0.000 0.000) 4.284 5.324 ( -6.926 0.000 0.000) 6.926 5.455 ( -6.167 0.000 0.000) 6.167 5.474 ( 4.648 0.000 0.000) 4.648 5.523 ( 5.521 0.000 0.000) 5.521 5.627 ( -0.124 0.000 0.000) 0.124 5.741 ( -5.150 0.000 0.000) 5.150 5.744 ( 2.395 0.000 0.000) 2.395 5.744 ( 6.902 0.000 0.000) 6.902 5.903 ( 9.542 0.000 0.000) 9.542 6.029 ( 12.387 0.000 0.000) 12.387 6.090 ( 0.293 0.000 0.000) 0.293 6.101 ( 1.042 0.000 0.000) 1.042 6.230 ( -6.895 0.000 0.000) 6.895 6.256 ( -7.901 0.000 0.000) 7.901 6.430 ( -1.077 0.000 0.000) 1.077 6.442 ( -0.638 0.000 0.000) 0.638 6.712 ( -4.230 0.000 0.000) 4.230 6.800 ( -11.840 0.000 0.000) 11.840 6.824 ( 5.224 0.000 0.000) 5.224 7.177 ( 3.211 0.000 0.000) 3.211 7.218 ( -9.752 0.000 0.000) 9.752 7.355 ( -0.770 0.000 0.000) 0.770 8.207 ( 4.029 0.000 0.000) 4.029 8.612 ( -6.603 0.000 0.000) 6.603 8.621 ( 12.542 0.000 0.000) 12.542 8.897 ( 18.543 0.000 0.000) 18.543 9.062 ( 18.443 0.000 0.000) 18.443 9.766 ( -13.493 0.000 0.000) 13.493 9.871 ( -7.575 0.000 0.000) 7.575 9.903 ( 16.996 0.000 0.000) 16.996 10.149 ( 3.970 0.000 0.000) 3.970 10.414 ( 9.245 0.000 0.000) 9.245 10.421 ( -9.081 0.000 0.000) 9.081 10.441 ( 1.124 0.000 0.000) 1.124 10.495 ( -14.354 0.000 0.000) 14.354 10.607 ( 3.363 0.000 0.000) 3.363 10.754 ( -8.627 0.000 0.000) 8.627 10.874 ( -15.443 0.000 0.000) 15.443 11.496 ( -8.982 0.000 0.000) 8.982 11.653 ( 14.418 0.000 0.000) 14.418 12.024 ( -27.916 0.000 0.000) 27.916 12.266 ( -4.790 0.000 0.000) 4.790 14.129 ( 2.783 0.000 0.000) 2.783 14.324 ( 3.754 0.000 0.000) 3.754 14.385 ( -4.365 0.000 0.000) 4.365 14.437 ( -0.951 0.000 0.000) 0.951 14.514 ( 2.034 0.000 0.000) 2.034 14.543 ( 4.788 0.000 0.000) 4.788 14.562 ( 4.444 0.000 0.000) 4.444 14.739 ( -0.145 0.000 0.000) 0.145 14.921 ( 1.371 0.000 0.000) 1.371 14.993 ( -0.894 0.000 0.000) 0.894 15.348 ( 2.671 0.000 0.000) 2.671 15.399 ( -1.213 0.000 0.000) 1.213 24.689 ( 1.833 0.000 0.000) 1.833 24.699 ( 0.224 0.000 0.000) 0.224 24.728 ( -0.755 0.000 0.000) 0.755 24.836 ( -2.337 0.000 0.000) 2.337 26.151 ( 2.378 0.000 0.000) 2.378 26.182 ( 5.619 0.000 0.000) 5.619 26.323 ( -2.308 0.000 0.000) 2.308 26.378 ( -0.308 0.000 0.000) 0.308 26.558 ( 4.812 0.000 0.000) 4.812 26.853 ( -4.294 0.000 0.000) 4.294 27.063 ( 3.093 0.000 0.000) 3.093 27.120 ( -0.061 0.000 0.000) 0.061 27.322 ( 5.042 0.000 0.000) 5.042 27.499 ( 11.848 0.000 0.000) 11.848 27.808 ( -6.746 0.000 0.000) 6.746 28.630 ( -20.082 0.000 0.000) 20.082 ======================= Grid point 3 (4/30) ======================= q-point: ( 0.43 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.687 ( 19.405 0.000 0.000) 19.405 1.806 ( 13.337 0.000 0.000) 13.337 1.808 ( 11.686 0.000 0.000) 11.686 1.923 ( -4.383 0.000 0.000) 4.383 2.072 ( 3.056 0.000 0.000) 3.056 2.076 ( 2.119 0.000 0.000) 2.119 2.117 ( -2.797 0.000 0.000) 2.797 2.271 ( -14.389 0.000 0.000) 14.389 2.671 ( 11.150 0.000 0.000) 11.150 2.774 ( 12.261 0.000 0.000) 12.261 2.827 ( 3.547 0.000 0.000) 3.547 2.916 ( 1.447 0.000 0.000) 1.447 2.920 ( -3.911 0.000 0.000) 3.911 3.024 ( -3.862 0.000 0.000) 3.862 3.115 ( -0.203 0.000 0.000) 0.203 3.117 ( -2.140 0.000 0.000) 2.140 3.471 ( 4.243 0.000 0.000) 4.243 3.531 ( -1.982 0.000 0.000) 1.982 3.573 ( 29.110 0.000 0.000) 29.110 3.846 ( 6.516 0.000 0.000) 6.516 4.018 ( -1.431 0.000 0.000) 1.431 4.044 ( 2.639 0.000 0.000) 2.639 4.084 ( -14.783 0.000 0.000) 14.783 4.167 ( 1.566 0.000 0.000) 1.566 4.188 ( -8.158 0.000 0.000) 8.158 4.220 ( -5.697 0.000 0.000) 5.697 4.316 ( 6.919 0.000 0.000) 6.919 4.348 ( 14.912 0.000 0.000) 14.912 4.389 ( -12.132 0.000 0.000) 12.132 4.595 ( 6.520 0.000 0.000) 6.520 4.623 ( -10.557 0.000 0.000) 10.557 4.730 ( -8.548 0.000 0.000) 8.548 4.821 ( 2.526 0.000 0.000) 2.526 4.884 ( -4.497 0.000 0.000) 4.497 4.891 ( 9.829 0.000 0.000) 9.829 5.137 ( -11.475 0.000 0.000) 11.475 5.191 ( 1.100 0.000 0.000) 1.100 5.222 ( -1.306 0.000 0.000) 1.306 5.273 ( 2.435 0.000 0.000) 2.435 5.342 ( -4.562 0.000 0.000) 4.562 5.551 ( 3.196 0.000 0.000) 3.196 5.583 ( 1.614 0.000 0.000) 1.614 5.605 ( -1.921 0.000 0.000) 1.921 5.636 ( -4.092 0.000 0.000) 4.092 5.819 ( 4.936 0.000 0.000) 4.936 5.912 ( 8.424 0.000 0.000) 8.424 5.959 ( -8.626 0.000 0.000) 8.626 6.077 ( -7.477 0.000 0.000) 7.477 6.110 ( 7.725 0.000 0.000) 7.725 6.148 ( 1.925 0.000 0.000) 1.925 6.235 ( 6.593 0.000 0.000) 6.593 6.258 ( 3.637 0.000 0.000) 3.637 6.430 ( 1.159 0.000 0.000) 1.159 6.435 ( 1.811 0.000 0.000) 1.811 6.554 ( -10.715 0.000 0.000) 10.715 6.568 ( -8.830 0.000 0.000) 8.830 6.927 ( 4.817 0.000 0.000) 4.817 7.041 ( -6.840 0.000 0.000) 6.840 7.241 ( 3.042 0.000 0.000) 3.042 7.305 ( -3.160 0.000 0.000) 3.160 8.316 ( 6.428 0.000 0.000) 6.428 8.463 ( -7.525 0.000 0.000) 7.525 8.939 ( 17.273 0.000 0.000) 17.273 9.261 ( -9.079 0.000 0.000) 9.079 9.302 ( 19.612 0.000 0.000) 19.612 9.655 ( -13.852 0.000 0.000) 13.852 9.673 ( 14.188 0.000 0.000) 14.188 10.088 ( -19.866 0.000 0.000) 19.866 10.229 ( 10.933 0.000 0.000) 10.933 10.235 ( 3.737 0.000 0.000) 3.737 10.295 ( -3.349 0.000 0.000) 3.349 10.406 ( -4.962 0.000 0.000) 4.962 10.595 ( -5.487 0.000 0.000) 5.487 10.608 ( -8.005 0.000 0.000) 8.005 10.618 ( 9.196 0.000 0.000) 9.196 10.705 ( 2.134 0.000 0.000) 2.134 11.352 ( -1.821 0.000 0.000) 1.821 11.530 ( -18.322 0.000 0.000) 18.322 11.924 ( 11.709 0.000 0.000) 11.709 12.131 ( -8.315 0.000 0.000) 8.315 14.200 ( 4.014 0.000 0.000) 4.014 14.291 ( -4.649 0.000 0.000) 4.649 14.375 ( 1.874 0.000 0.000) 1.874 14.411 ( -1.571 0.000 0.000) 1.571 14.568 ( 2.729 0.000 0.000) 2.729 14.600 ( 0.308 0.000 0.000) 0.308 14.654 ( 4.120 0.000 0.000) 4.120 14.719 ( -2.030 0.000 0.000) 2.030 14.946 ( 1.119 0.000 0.000) 1.119 14.970 ( -1.221 0.000 0.000) 1.221 15.381 ( 0.622 0.000 0.000) 0.622 15.385 ( -0.154 0.000 0.000) 0.154 24.705 ( 0.377 0.000 0.000) 0.377 24.715 ( -0.553 0.000 0.000) 0.553 24.732 ( 2.383 0.000 0.000) 2.383 24.784 ( -2.595 0.000 0.000) 2.595 26.206 ( 2.950 0.000 0.000) 2.950 26.268 ( -2.921 0.000 0.000) 2.921 26.288 ( 4.405 0.000 0.000) 4.405 26.355 ( -2.073 0.000 0.000) 2.073 26.657 ( 4.800 0.000 0.000) 4.800 26.757 ( -4.865 0.000 0.000) 4.865 27.104 ( 1.072 0.000 0.000) 1.072 27.117 ( -0.274 0.000 0.000) 0.274 27.466 ( 8.423 0.000 0.000) 8.423 27.647 ( -8.641 0.000 0.000) 8.641 27.802 ( 17.350 0.000 0.000) 17.350 28.200 ( -20.777 0.000 0.000) 20.777 ======================= Grid point 8 (5/30) ======================= q-point: ( 0.14 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.998 ( 22.865 22.865 0.000) 32.336 1.032 ( 24.417 24.417 0.000) 34.530 1.104 ( 17.276 17.276 0.000) 24.432 1.796 ( 6.278 6.278 0.000) 8.879 1.897 ( 9.800 9.800 0.000) 13.859 1.926 ( 3.001 3.001 0.000) 4.245 2.088 ( 18.281 18.281 0.000) 25.854 2.309 ( 3.305 3.305 0.000) 4.675 2.446 ( 7.134 7.134 0.000) 10.089 2.585 ( -3.661 -3.661 0.000) 5.177 2.606 ( 2.044 2.044 0.000) 2.890 2.616 ( -1.628 -1.628 0.000) 2.303 2.744 ( 5.555 5.555 0.000) 7.856 2.852 ( 6.048 6.048 0.000) 8.553 2.939 ( 4.892 4.892 0.000) 6.919 2.999 ( 11.186 11.186 0.000) 15.820 3.286 ( 9.221 9.221 0.000) 13.040 3.466 ( 14.942 14.942 0.000) 21.132 3.719 ( -6.988 -6.988 0.000) 9.882 3.726 ( -8.195 -8.195 0.000) 11.589 3.757 ( 4.552 4.552 0.000) 6.438 3.787 ( -0.983 -0.983 0.000) 1.390 3.916 ( 3.043 3.043 0.000) 4.304 4.073 ( -4.869 -4.869 0.000) 6.886 4.120 ( -7.696 -7.696 0.000) 10.884 4.319 ( 4.517 4.517 0.000) 6.389 4.528 ( -5.902 -5.902 0.000) 8.346 4.541 ( 0.343 0.343 0.000) 0.485 4.566 ( -3.324 -3.324 0.000) 4.701 4.618 ( -6.486 -6.486 0.000) 9.173 4.663 ( 0.076 0.076 0.000) 0.107 4.742 ( -4.457 -4.457 0.000) 6.303 4.906 ( 1.214 1.214 0.000) 1.717 5.091 ( 1.910 1.910 0.000) 2.701 5.168 ( -0.694 -0.694 0.000) 0.981 5.263 ( -6.368 -6.368 0.000) 9.005 5.298 ( 2.592 2.592 0.000) 3.666 5.312 ( -2.305 -2.305 0.000) 3.260 5.432 ( 2.755 2.755 0.000) 3.897 5.478 ( -2.526 -2.526 0.000) 3.573 5.502 ( 6.503 6.503 0.000) 9.197 5.529 ( 0.416 0.416 0.000) 0.589 5.558 ( -3.054 -3.054 0.000) 4.319 5.620 ( -5.185 -5.185 0.000) 7.332 5.666 ( 1.954 1.954 0.000) 2.763 5.772 ( 4.252 4.252 0.000) 6.013 5.869 ( 6.801 6.801 0.000) 9.617 5.871 ( -0.961 -0.961 0.000) 1.359 6.013 ( 1.915 1.915 0.000) 2.708 6.124 ( -2.802 -2.802 0.000) 3.962 6.160 ( -7.368 -7.368 0.000) 10.419 6.470 ( -7.855 -7.855 0.000) 11.109 6.535 ( 3.579 3.579 0.000) 5.061 6.569 ( 2.401 2.401 0.000) 3.395 6.674 ( 1.750 1.750 0.000) 2.475 6.748 ( -0.194 -0.194 0.000) 0.274 7.022 ( -0.700 -0.700 0.000) 0.990 7.048 ( -3.258 -3.258 0.000) 4.607 7.345 ( 2.575 2.575 0.000) 3.641 7.570 ( 3.116 3.116 0.000) 4.406 8.163 ( 1.330 1.330 0.000) 1.880 8.459 ( -6.627 -6.627 0.000) 9.372 8.549 ( 5.019 5.019 0.000) 7.098 8.574 ( 4.908 4.908 0.000) 6.942 8.683 ( -3.712 -3.712 0.000) 5.250 9.734 ( 14.192 14.192 0.000) 20.071 9.982 ( -10.713 -10.713 0.000) 15.150 10.024 ( -4.787 -4.787 0.000) 6.770 10.101 ( 3.073 3.073 0.000) 4.346 10.199 ( 5.922 5.922 0.000) 8.375 10.315 ( -0.080 -0.080 0.000) 0.113 10.488 ( -16.286 -16.286 0.000) 23.031 10.504 ( 1.348 1.348 0.000) 1.906 10.666 ( -4.415 -4.415 0.000) 6.244 10.936 ( -2.933 -2.933 0.000) 4.148 11.241 ( -2.074 -2.074 0.000) 2.934 11.463 ( 8.421 8.421 0.000) 11.909 11.614 ( -1.913 -1.913 0.000) 2.705 12.330 ( -0.467 -0.467 0.000) 0.661 12.366 ( -20.600 -20.600 0.000) 29.132 14.063 ( -0.516 -0.516 0.000) 0.730 14.232 ( 4.097 4.097 0.000) 5.793 14.400 ( -4.114 -4.114 0.000) 5.818 14.443 ( -0.748 -0.748 0.000) 1.058 14.506 ( 2.346 2.346 0.000) 3.318 14.532 ( 5.398 5.398 0.000) 7.633 14.541 ( 2.663 2.663 0.000) 3.766 14.743 ( 0.636 0.636 0.000) 0.899 14.900 ( 0.752 0.752 0.000) 1.064 14.948 ( -2.037 -2.037 0.000) 2.881 15.314 ( 2.746 2.746 0.000) 3.884 15.502 ( 1.962 1.962 0.000) 2.774 24.669 ( 0.924 0.924 0.000) 1.307 24.697 ( 0.104 0.104 0.000) 0.147 24.739 ( -0.502 -0.502 0.000) 0.710 24.863 ( -1.257 -1.257 0.000) 1.778 26.081 ( -0.744 -0.744 0.000) 1.052 26.126 ( 3.741 3.741 0.000) 5.291 26.309 ( -2.938 -2.938 0.000) 4.155 26.418 ( 1.882 1.882 0.000) 2.662 26.495 ( 3.288 3.288 0.000) 4.650 26.896 ( -2.583 -2.583 0.000) 3.654 27.027 ( 3.083 3.083 0.000) 4.360 27.128 ( 0.349 0.349 0.000) 0.494 27.274 ( 1.639 1.639 0.000) 2.317 27.313 ( 2.449 2.449 0.000) 3.463 27.951 ( -0.241 -0.241 0.000) 0.340 28.856 ( -11.652 -11.652 0.000) 16.478 ======================= Grid point 9 (6/30) ======================= q-point: ( 0.29 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.390 ( 19.083 15.400 0.000) 24.522 1.554 ( 21.264 7.811 0.000) 22.653 1.561 ( 24.506 16.995 0.000) 29.822 1.942 ( 6.479 2.945 0.000) 7.117 1.991 ( 3.104 -2.422 0.000) 3.937 2.056 ( 4.209 5.919 0.000) 7.263 2.321 ( -1.216 12.884 0.000) 12.941 2.494 ( 10.351 6.452 0.000) 12.197 2.512 ( -8.002 -0.475 0.000) 8.016 2.561 ( 3.445 4.286 0.000) 5.499 2.730 ( 21.649 6.596 0.000) 22.632 2.818 ( 19.124 3.973 0.000) 19.533 2.868 ( 1.175 4.470 0.000) 4.622 3.001 ( 9.894 4.681 0.000) 10.946 3.081 ( 6.084 3.961 0.000) 7.260 3.162 ( 5.181 15.059 0.000) 15.925 3.385 ( 0.214 0.114 0.000) 0.242 3.502 ( -9.952 -2.609 0.000) 10.288 3.553 ( -8.333 -4.913 0.000) 9.674 3.810 ( 3.110 -4.494 0.000) 5.466 3.854 ( 14.944 1.142 0.000) 14.988 3.871 ( -1.717 0.694 0.000) 1.852 3.957 ( 7.252 -2.523 0.000) 7.678 3.999 ( 1.145 -8.913 0.000) 8.986 4.082 ( 6.519 -2.206 0.000) 6.882 4.302 ( -9.702 -8.184 0.000) 12.693 4.408 ( -4.187 5.192 0.000) 6.670 4.411 ( -4.084 0.783 0.000) 4.159 4.543 ( 2.163 4.112 0.000) 4.646 4.621 ( -1.717 -2.219 0.000) 2.806 4.651 ( -4.227 -3.003 0.000) 5.185 4.690 ( 4.069 -0.346 0.000) 4.084 4.919 ( 0.347 2.227 0.000) 2.254 5.085 ( -1.471 7.470 0.000) 7.613 5.106 ( -15.178 1.661 0.000) 15.268 5.133 ( -7.311 -3.469 0.000) 8.092 5.158 ( -0.902 -2.587 0.000) 2.740 5.336 ( -2.485 5.007 0.000) 5.590 5.405 ( -3.202 2.605 0.000) 4.128 5.458 ( 0.755 -6.533 0.000) 6.576 5.459 ( -6.897 -1.292 0.000) 7.017 5.533 ( 4.248 3.289 0.000) 5.372 5.539 ( -0.258 -4.045 0.000) 4.053 5.673 ( 6.337 -2.186 0.000) 6.703 5.772 ( 6.500 1.341 0.000) 6.637 5.826 ( -1.953 2.373 0.000) 3.073 5.939 ( 10.856 5.252 0.000) 12.059 6.016 ( -1.954 -3.782 0.000) 4.256 6.050 ( 9.828 2.186 0.000) 10.069 6.076 ( -0.799 -2.156 0.000) 2.299 6.142 ( 1.866 0.457 0.000) 1.921 6.283 ( -7.670 -1.830 0.000) 7.885 6.527 ( -3.476 5.181 0.000) 6.239 6.559 ( -1.211 7.275 0.000) 7.375 6.723 ( -2.591 0.150 0.000) 2.595 6.781 ( 5.650 -2.561 0.000) 6.203 6.844 ( -10.704 3.658 0.000) 11.312 7.104 ( 3.080 -5.989 0.000) 6.734 7.335 ( -3.142 -2.524 0.000) 4.030 7.375 ( -15.445 13.516 0.000) 20.524 8.210 ( 3.345 0.292 0.000) 3.357 8.576 ( -6.054 -3.766 0.000) 7.129 8.664 ( 19.485 -30.530 0.000) 36.218 8.680 ( 10.768 5.559 0.000) 12.118 8.827 ( 15.993 -3.584 0.000) 16.390 9.664 ( -16.151 -5.845 0.000) 17.176 9.914 ( -10.288 -8.945 0.000) 13.633 10.060 ( 15.482 11.832 0.000) 19.486 10.088 ( -20.356 -22.942 0.000) 30.671 10.159 ( 3.333 5.581 0.000) 6.500 10.296 ( 5.673 -1.180 0.000) 5.794 10.424 ( 7.164 -0.060 0.000) 7.164 10.540 ( 0.106 -2.710 0.000) 2.712 10.579 ( -3.964 1.072 0.000) 4.106 10.832 ( -4.768 3.740 0.000) 6.060 11.080 ( -11.101 8.249 0.000) 13.831 11.425 ( -7.760 -6.104 0.000) 9.873 11.770 ( 12.366 9.637 0.000) 15.677 11.881 ( -24.127 -13.022 0.000) 27.417 12.296 ( -3.176 2.587 0.000) 4.096 14.075 ( 1.635 -3.295 0.000) 3.679 14.301 ( 2.631 -1.702 0.000) 3.134 14.307 ( -4.717 -5.279 0.000) 7.079 14.423 ( -1.208 -1.595 0.000) 2.001 14.567 ( 3.436 2.695 0.000) 4.366 14.604 ( 3.559 4.672 0.000) 5.873 14.641 ( 4.257 6.829 0.000) 8.047 14.751 ( -0.224 1.486 0.000) 1.503 14.919 ( 0.984 -0.182 0.000) 1.001 14.935 ( 0.405 -3.536 0.000) 3.559 15.372 ( 2.451 2.029 0.000) 3.182 15.489 ( -2.277 5.188 0.000) 5.666 24.696 ( 1.664 0.678 0.000) 1.797 24.701 ( 0.238 0.131 0.000) 0.271 24.727 ( -0.586 -0.159 0.000) 0.607 24.828 ( -2.056 -0.797 0.000) 2.205 26.087 ( 1.303 -3.014 0.000) 3.283 26.224 ( 5.317 1.177 0.000) 5.446 26.247 ( -3.028 -4.480 0.000) 5.407 26.440 ( 0.101 2.968 0.000) 2.970 26.585 ( 4.749 3.346 0.000) 5.809 26.828 ( -3.775 -1.960 0.000) 4.253 27.090 ( 2.411 2.099 0.000) 3.197 27.130 ( -0.025 0.845 0.000) 0.846 27.343 ( 5.270 2.163 0.000) 5.696 27.434 ( 8.516 -2.589 0.000) 8.901 27.895 ( -4.153 4.388 0.000) 6.041 28.539 ( -18.091 -8.507 0.000) 19.992 ======================= Grid point 10 (7/30) ======================= q-point: ( 0.43 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.775 ( 16.223 9.808 0.000) 18.957 1.935 ( 15.189 9.155 0.000) 17.734 1.941 ( 5.758 10.931 0.000) 12.355 2.004 ( 3.515 7.647 0.000) 8.416 2.057 ( 3.774 0.537 0.000) 3.812 2.125 ( 3.012 2.037 0.000) 3.636 2.235 ( -5.842 7.065 0.000) 9.167 2.275 ( -13.646 1.416 0.000) 13.720 2.694 ( 8.378 -0.911 0.000) 8.427 2.725 ( 8.526 6.868 0.000) 10.948 2.825 ( -1.656 -0.319 0.000) 1.687 2.888 ( -1.637 -1.002 0.000) 1.919 3.076 ( -4.510 2.474 0.000) 5.144 3.114 ( -5.705 5.871 0.000) 8.186 3.194 ( 6.518 7.927 0.000) 10.262 3.216 ( 3.392 14.082 0.000) 14.484 3.400 ( 1.854 -6.717 0.000) 6.969 3.413 ( -0.114 -8.765 0.000) 8.766 3.680 ( 23.129 7.469 0.000) 24.305 3.824 ( -1.575 -7.302 0.000) 7.469 3.856 ( 3.546 -2.389 0.000) 4.275 3.892 ( 1.610 -8.292 0.000) 8.447 4.042 ( -11.412 -5.282 0.000) 12.575 4.136 ( 7.066 -1.648 0.000) 7.255 4.180 ( 4.213 -0.644 0.000) 4.262 4.268 ( -0.827 -2.147 0.000) 2.301 4.357 ( -2.338 4.503 0.000) 5.073 4.390 ( 1.194 -2.823 0.000) 3.065 4.461 ( -6.969 3.289 0.000) 7.706 4.545 ( -6.698 0.306 0.000) 6.705 4.633 ( 5.113 3.500 0.000) 6.196 4.743 ( -3.857 2.586 0.000) 4.644 4.814 ( -1.795 1.147 0.000) 2.130 4.884 ( -4.334 -0.265 0.000) 4.342 5.064 ( 2.149 9.817 0.000) 10.049 5.091 ( 0.676 -1.776 0.000) 1.900 5.185 ( 3.468 -5.107 0.000) 6.173 5.289 ( -1.708 5.996 0.000) 6.235 5.294 ( -7.582 -2.869 0.000) 8.107 5.330 ( -4.679 6.725 0.000) 8.193 5.456 ( 1.461 -5.011 0.000) 5.219 5.505 ( -2.678 -3.517 0.000) 4.421 5.695 ( 7.879 3.082 0.000) 8.461 5.797 ( -1.907 4.757 0.000) 5.124 5.803 ( 6.587 -0.953 0.000) 6.655 5.894 ( 5.184 0.199 0.000) 5.188 5.949 ( -5.757 -2.981 0.000) 6.483 5.994 ( -5.788 2.007 0.000) 6.126 6.143 ( 5.840 3.183 0.000) 6.651 6.152 ( 1.222 0.267 0.000) 1.251 6.234 ( 7.538 1.379 0.000) 7.663 6.276 ( 3.481 1.225 0.000) 3.690 6.468 ( -2.170 1.318 0.000) 2.539 6.480 ( -4.829 4.689 0.000) 6.731 6.628 ( -4.543 5.824 0.000) 7.386 6.653 ( -6.627 7.022 0.000) 9.655 6.901 ( 6.045 -2.299 0.000) 6.468 7.055 ( -9.310 1.331 0.000) 9.404 7.199 ( 1.516 -3.283 0.000) 3.616 7.258 ( -3.594 -4.459 0.000) 5.727 8.303 ( 5.664 -1.209 0.000) 5.791 8.436 ( -6.985 -2.529 0.000) 7.429 8.963 ( 15.566 1.531 0.000) 15.641 9.098 ( 18.600 -25.716 0.000) 31.737 9.189 ( 17.720 -6.912 0.000) 19.020 9.337 ( -13.673 -8.306 0.000) 15.998 9.622 ( -16.312 -10.196 0.000) 19.237 9.646 ( -20.732 -30.703 0.000) 37.047 10.257 ( 6.093 4.331 0.000) 7.475 10.337 ( 5.942 8.722 0.000) 10.554 10.426 ( 5.698 -2.813 0.000) 6.355 10.473 ( -0.770 2.957 0.000) 3.055 10.516 ( -3.375 -1.669 0.000) 3.765 10.534 ( 1.852 3.365 0.000) 3.841 10.801 ( 0.570 5.971 0.000) 5.998 10.863 ( -7.904 10.052 0.000) 12.787 11.300 ( -1.408 -5.101 0.000) 5.292 11.453 ( -15.722 -7.214 0.000) 17.298 12.011 ( 10.494 7.714 0.000) 13.024 12.192 ( -6.950 5.450 0.000) 8.832 14.128 ( 3.394 -5.060 0.000) 6.093 14.211 ( -4.519 -5.664 0.000) 7.246 14.349 ( 2.165 -2.466 0.000) 3.282 14.391 ( -1.863 -2.183 0.000) 2.870 14.642 ( 3.621 4.362 0.000) 5.669 14.675 ( 2.859 3.386 0.000) 4.431 14.688 ( 0.122 6.664 0.000) 6.665 14.724 ( -2.250 0.698 0.000) 2.356 14.938 ( 0.839 -0.678 0.000) 1.078 14.946 ( 0.222 -1.621 0.000) 1.636 15.410 ( 1.326 2.195 0.000) 2.565 15.440 ( -1.961 3.875 0.000) 4.343 24.707 ( 0.364 0.132 0.000) 0.387 24.715 ( -0.467 0.052 0.000) 0.470 24.736 ( 2.129 0.286 0.000) 2.149 24.782 ( -2.305 -0.235 0.000) 2.317 26.128 ( 2.508 -4.539 0.000) 5.186 26.185 ( -2.962 -5.011 0.000) 5.821 26.333 ( 4.950 0.818 0.000) 5.017 26.414 ( -2.716 2.138 0.000) 3.457 26.674 ( 3.849 2.527 0.000) 4.605 26.750 ( -3.698 0.161 0.000) 3.701 27.120 ( 0.741 1.242 0.000) 1.446 27.129 ( -0.180 0.957 0.000) 0.973 27.480 ( 7.278 1.495 0.000) 7.430 27.578 ( 1.015 -3.476 0.000) 3.621 27.873 ( 6.448 3.578 0.000) 7.374 28.157 ( -17.860 -4.100 0.000) 18.324 ======================= Grid point 16 (8/30) ======================= q-point: ( 0.29 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.735 ( 17.896 17.896 0.000) 25.309 1.826 ( 15.976 15.976 0.000) 22.594 1.965 ( 17.102 17.102 0.000) 24.186 1.971 ( 0.754 0.754 0.000) 1.066 2.004 ( 5.234 5.234 0.000) 7.403 2.095 ( -1.579 -1.579 0.000) 2.233 2.445 ( -3.220 -3.220 0.000) 4.554 2.554 ( 0.780 0.780 0.000) 1.103 2.649 ( 5.955 5.955 0.000) 8.421 2.668 ( 4.654 4.654 0.000) 6.581 2.761 ( 10.352 10.352 0.000) 14.640 2.984 ( 4.304 4.304 0.000) 6.086 3.078 ( 4.169 4.169 0.000) 5.895 3.207 ( 4.654 4.654 0.000) 6.581 3.212 ( 20.987 20.987 0.000) 29.680 3.271 ( -8.792 -8.792 0.000) 12.434 3.277 ( -7.449 -7.449 0.000) 10.534 3.470 ( 6.776 6.776 0.000) 9.583 3.527 ( 2.130 2.130 0.000) 3.012 3.741 ( -1.676 -1.676 0.000) 2.371 3.810 ( -6.007 -6.007 0.000) 8.495 3.871 ( -3.936 -3.936 0.000) 5.567 3.975 ( 5.913 5.913 0.000) 8.362 4.006 ( 6.968 6.968 0.000) 9.854 4.103 ( -7.572 -7.572 0.000) 10.708 4.129 ( 7.460 7.460 0.000) 10.549 4.372 ( -3.739 -3.739 0.000) 5.287 4.384 ( -3.241 -3.241 0.000) 4.584 4.611 ( -0.944 -0.944 0.000) 1.335 4.613 ( 0.408 0.408 0.000) 0.577 4.622 ( 3.405 3.405 0.000) 4.815 4.762 ( 3.082 3.082 0.000) 4.359 4.916 ( -3.250 -3.250 0.000) 4.597 5.027 ( -1.209 -1.209 0.000) 1.710 5.080 ( -2.714 -2.714 0.000) 3.838 5.130 ( -6.166 -6.166 0.000) 8.720 5.237 ( 2.997 2.997 0.000) 4.238 5.304 ( -11.155 -11.155 0.000) 15.776 5.347 ( 0.052 0.052 0.000) 0.073 5.448 ( 3.709 3.709 0.000) 5.245 5.453 ( 2.425 2.425 0.000) 3.430 5.480 ( -0.784 -0.784 0.000) 1.109 5.592 ( 0.588 0.588 0.000) 0.832 5.664 ( 4.592 4.592 0.000) 6.494 5.781 ( -3.775 -3.775 0.000) 5.338 5.833 ( 4.220 4.220 0.000) 5.968 6.071 ( -0.338 -0.338 0.000) 0.478 6.115 ( 4.252 4.252 0.000) 6.013 6.123 ( 1.308 1.308 0.000) 1.850 6.130 ( 11.239 11.239 0.000) 15.894 6.132 ( 8.327 8.327 0.000) 11.777 6.208 ( -4.478 -4.478 0.000) 6.333 6.615 ( -0.110 -0.110 0.000) 0.156 6.645 ( -1.018 -1.018 0.000) 1.439 6.653 ( 1.464 1.464 0.000) 2.070 6.802 ( 1.995 1.995 0.000) 2.821 6.893 ( -3.851 -3.851 0.000) 5.447 6.975 ( -1.284 -1.284 0.000) 1.815 7.243 ( -5.747 -5.747 0.000) 8.128 7.620 ( -1.178 -1.178 0.000) 1.666 8.118 ( -9.124 -9.124 0.000) 12.903 8.224 ( 1.320 1.320 0.000) 1.866 8.487 ( -5.243 -5.243 0.000) 7.415 8.797 ( 5.149 5.149 0.000) 7.282 8.891 ( 10.793 10.793 0.000) 15.263 9.451 ( -13.299 -13.299 0.000) 18.808 9.543 ( -28.184 -28.184 0.000) 39.858 9.750 ( -7.823 -7.823 0.000) 11.063 10.188 ( 0.543 0.543 0.000) 0.768 10.313 ( 10.685 10.685 0.000) 15.111 10.336 ( 1.241 1.241 0.000) 1.755 10.452 ( -5.279 -5.279 0.000) 7.466 10.518 ( 8.418 8.418 0.000) 11.905 10.606 ( 1.388 1.388 0.000) 1.962 10.885 ( 1.929 1.929 0.000) 2.729 11.114 ( -3.547 -3.547 0.000) 5.017 11.268 ( -8.242 -8.242 0.000) 11.656 11.551 ( -17.035 -17.035 0.000) 24.092 11.993 ( 10.943 10.943 0.000) 15.476 12.341 ( 0.968 0.968 0.000) 1.368 14.031 ( -0.913 -0.913 0.000) 1.292 14.198 ( -5.187 -5.187 0.000) 7.336 14.279 ( -0.174 -0.174 0.000) 0.247 14.382 ( -2.248 -2.248 0.000) 3.179 14.625 ( 3.122 3.122 0.000) 4.415 14.718 ( 5.520 5.520 0.000) 7.807 14.729 ( 1.691 1.691 0.000) 2.391 14.824 ( 3.922 3.922 0.000) 5.547 14.883 ( -0.863 -0.863 0.000) 1.221 14.914 ( -0.173 -0.173 0.000) 0.245 15.414 ( 1.783 1.783 0.000) 2.521 15.536 ( -0.624 -0.624 0.000) 0.883 24.705 ( 0.253 0.253 0.000) 0.358 24.715 ( 1.200 1.200 0.000) 1.697 24.722 ( -0.245 -0.245 0.000) 0.347 24.805 ( -1.331 -1.331 0.000) 1.883 26.047 ( -0.753 -0.753 0.000) 1.065 26.161 ( -3.742 -3.742 0.000) 5.292 26.247 ( 1.904 1.904 0.000) 2.693 26.462 ( -1.170 -1.170 0.000) 1.655 26.682 ( 4.998 4.998 0.000) 7.068 26.796 ( -0.833 -0.833 0.000) 1.178 27.127 ( 1.264 1.264 0.000) 1.788 27.144 ( 0.347 0.347 0.000) 0.491 27.419 ( 5.172 5.172 0.000) 7.314 27.450 ( 3.948 3.948 0.000) 5.583 27.925 ( -1.120 -1.120 0.000) 1.584 28.307 ( -13.128 -13.128 0.000) 18.566 ======================= Grid point 17 (9/30) ======================= q-point: ( 0.43 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.964 ( 1.684 -0.352 0.000) 1.721 2.001 ( -1.717 -2.600 0.000) 3.115 2.086 ( 2.621 -5.257 0.000) 5.875 2.097 ( 10.742 8.928 0.000) 13.968 2.155 ( 13.193 10.467 0.000) 16.841 2.309 ( 9.316 16.985 0.000) 19.372 2.339 ( -1.283 5.001 0.000) 5.163 2.443 ( -10.879 15.698 0.000) 19.099 2.746 ( 2.588 3.470 0.000) 4.329 2.773 ( 1.889 -2.904 0.000) 3.464 2.919 ( 1.641 4.062 0.000) 4.381 2.958 ( -4.706 8.528 0.000) 9.740 3.089 ( 2.015 0.476 0.000) 2.070 3.151 ( -1.365 -3.248 0.000) 3.523 3.242 ( 0.805 -4.301 0.000) 4.376 3.294 ( -5.282 1.966 0.000) 5.636 3.349 ( 10.517 1.320 0.000) 10.599 3.521 ( -2.678 9.861 0.000) 10.219 3.694 ( -1.212 -4.331 0.000) 4.497 3.696 ( -1.767 -2.790 0.000) 3.303 3.794 ( -2.184 -10.368 0.000) 10.595 3.802 ( -3.229 -4.981 0.000) 5.936 3.996 ( 19.231 9.041 0.000) 21.250 4.146 ( 7.884 2.334 0.000) 8.222 4.238 ( 4.548 7.096 0.000) 8.429 4.248 ( 2.287 2.925 0.000) 3.713 4.309 ( 0.261 -2.482 0.000) 2.496 4.378 ( 1.502 -0.231 0.000) 1.519 4.554 ( -8.162 4.697 0.000) 9.417 4.571 ( -5.792 0.687 0.000) 5.833 4.683 ( 2.654 1.063 0.000) 2.859 4.783 ( -0.296 -2.077 0.000) 2.097 4.819 ( -1.617 -6.083 0.000) 6.295 4.839 ( -12.163 1.192 0.000) 12.222 5.070 ( 1.393 -7.466 0.000) 7.595 5.097 ( 3.494 0.792 0.000) 3.582 5.167 ( -2.484 -6.737 0.000) 7.180 5.222 ( -2.901 5.862 0.000) 6.541 5.425 ( 0.972 5.832 0.000) 5.912 5.453 ( 2.537 5.881 0.000) 6.405 5.455 ( -2.563 2.566 0.000) 3.627 5.492 ( 0.477 5.190 0.000) 5.212 5.670 ( 4.681 -3.297 0.000) 5.725 5.722 ( -1.573 -6.464 0.000) 6.653 5.788 ( 6.759 0.184 0.000) 6.761 5.940 ( 6.484 1.867 0.000) 6.747 5.952 ( -8.408 0.263 0.000) 8.412 6.088 ( -6.742 -1.536 0.000) 6.915 6.172 ( 2.878 3.993 0.000) 4.922 6.188 ( 2.100 1.617 0.000) 2.650 6.354 ( 9.216 8.905 0.000) 12.815 6.386 ( 11.181 10.836 0.000) 15.570 6.510 ( -4.383 4.070 0.000) 5.981 6.596 ( -7.016 4.963 0.000) 8.595 6.713 ( 1.600 -0.280 0.000) 1.624 6.764 ( -4.262 2.667 0.000) 5.028 6.880 ( 8.211 2.996 0.000) 8.741 7.020 ( 1.470 -5.141 0.000) 5.347 7.138 ( -3.705 -6.514 0.000) 7.494 7.250 ( -20.193 11.067 0.000) 23.026 8.272 ( 3.391 -1.617 0.000) 3.757 8.342 ( 3.189 -14.946 0.000) 15.282 8.434 ( 15.465 -24.440 0.000) 28.922 8.926 ( -8.706 -17.495 0.000) 19.542 8.983 ( -9.269 -17.113 0.000) 19.463 9.181 ( 15.771 4.086 0.000) 16.291 9.183 ( -12.204 -8.314 0.000) 14.767 9.512 ( -15.003 -1.321 0.000) 15.061 10.232 ( 3.481 -3.696 0.000) 5.077 10.327 ( -5.552 -5.248 0.000) 7.640 10.402 ( 5.273 -2.306 0.000) 5.755 10.471 ( 1.763 -2.718 0.000) 3.240 10.639 ( 2.648 9.111 0.000) 9.488 10.656 ( 3.480 7.804 0.000) 8.544 10.914 ( 0.895 4.810 0.000) 4.893 10.990 ( -6.943 3.053 0.000) 7.584 11.155 ( -0.692 -8.110 0.000) 8.140 11.257 ( -10.134 -10.747 0.000) 14.771 12.193 ( 8.101 8.760 0.000) 11.931 12.315 ( -3.619 5.388 0.000) 6.490 14.039 ( 1.733 -3.212 0.000) 3.650 14.100 ( -4.056 -4.726 0.000) 6.228 14.294 ( 1.533 -2.289 0.000) 2.755 14.335 ( -2.240 -2.880 0.000) 3.648 14.692 ( 3.186 2.188 0.000) 3.865 14.739 ( -0.884 1.168 0.000) 1.465 14.804 ( 2.330 6.763 0.000) 7.153 14.828 ( -0.943 5.494 0.000) 5.574 14.919 ( 0.780 -1.125 0.000) 1.369 14.920 ( 1.524 -0.588 0.000) 1.633 15.447 ( 1.628 1.072 0.000) 1.949 15.492 ( -2.726 0.661 0.000) 2.805 24.710 ( 0.307 0.211 0.000) 0.373 24.717 ( -0.293 0.058 0.000) 0.299 24.744 ( 1.488 0.473 0.000) 1.561 24.775 ( -1.539 -0.413 0.000) 1.593 26.054 ( 1.252 -2.503 0.000) 2.799 26.095 ( -2.670 -3.570 0.000) 4.458 26.311 ( 4.046 -1.789 0.000) 4.424 26.400 ( -4.242 -2.932 0.000) 5.157 26.762 ( 2.513 4.964 0.000) 5.564 26.788 ( -0.372 3.154 0.000) 3.176 27.143 ( 0.345 0.746 0.000) 0.822 27.146 ( -0.057 0.599 0.000) 0.602 27.533 ( 4.828 3.567 0.000) 6.002 27.553 ( 3.804 1.144 0.000) 3.972 27.900 ( 0.977 -0.914 0.000) 1.338 28.039 ( -11.579 -6.921 0.000) 13.490 ======================= Grid point 24 (10/30) ======================= q-point: ( 0.43 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.929 ( -0.980 -0.980 0.000) 1.386 1.949 ( -2.064 -2.064 0.000) 2.919 1.982 ( -2.126 -2.126 0.000) 3.006 2.038 ( -5.837 -5.837 0.000) 8.254 2.487 ( 8.215 8.215 0.000) 11.618 2.558 ( 20.533 20.533 0.000) 29.037 2.579 ( 7.345 7.345 0.000) 10.387 2.673 ( -4.399 -4.399 0.000) 6.221 2.744 ( -3.386 -3.386 0.000) 4.789 2.821 ( 11.041 11.041 0.000) 15.614 2.938 ( -0.450 -0.450 0.000) 0.636 3.017 ( 2.024 2.024 0.000) 2.863 3.100 ( 1.172 1.172 0.000) 1.657 3.134 ( -4.142 -4.142 0.000) 5.858 3.170 ( -2.277 -2.277 0.000) 3.220 3.307 ( -8.974 -8.974 0.000) 12.691 3.365 ( 6.413 6.413 0.000) 9.069 3.486 ( -7.194 -7.194 0.000) 10.174 3.621 ( 0.913 0.913 0.000) 1.290 3.666 ( -2.073 -2.073 0.000) 2.932 3.683 ( -0.390 -0.390 0.000) 0.552 3.715 ( -3.217 -3.217 0.000) 4.550 4.261 ( 0.285 0.285 0.000) 0.404 4.268 ( 1.786 1.786 0.000) 2.525 4.269 ( 7.626 7.626 0.000) 10.784 4.275 ( 13.112 13.112 0.000) 18.543 4.430 ( 0.278 0.278 0.000) 0.394 4.442 ( 8.528 8.528 0.000) 12.060 4.508 ( -8.176 -8.176 0.000) 11.563 4.587 ( -1.977 -1.977 0.000) 2.795 4.701 ( 0.219 0.219 0.000) 0.310 4.711 ( -1.211 -1.211 0.000) 1.712 4.731 ( 0.596 0.596 0.000) 0.843 4.841 ( -8.474 -8.474 0.000) 11.985 4.922 ( -2.471 -2.471 0.000) 3.494 4.936 ( -3.199 -3.199 0.000) 4.525 5.223 ( 3.712 3.712 0.000) 5.249 5.277 ( -1.039 -1.039 0.000) 1.470 5.522 ( 1.391 1.391 0.000) 1.967 5.538 ( 4.700 4.700 0.000) 6.646 5.556 ( -1.251 -1.251 0.000) 1.769 5.595 ( 5.993 5.993 0.000) 8.475 5.621 ( 0.281 0.281 0.000) 0.398 5.647 ( 1.349 1.349 0.000) 1.908 5.799 ( 0.571 0.571 0.000) 0.808 5.893 ( -6.615 -6.615 0.000) 9.355 5.963 ( 1.739 1.739 0.000) 2.460 6.016 ( -2.970 -2.970 0.000) 4.200 6.228 ( 1.754 1.754 0.000) 2.480 6.234 ( 1.455 1.455 0.000) 2.058 6.528 ( 6.943 6.943 0.000) 9.819 6.562 ( 4.226 4.226 0.000) 5.977 6.610 ( 0.445 0.445 0.000) 0.629 6.623 ( -2.048 -2.048 0.000) 2.896 6.684 ( 1.932 1.932 0.000) 2.733 6.751 ( -3.112 -3.112 0.000) 4.401 6.966 ( 0.753 0.753 0.000) 1.065 7.020 ( -3.904 -3.904 0.000) 5.521 7.102 ( 18.977 18.977 0.000) 26.838 7.528 ( -1.939 -1.939 0.000) 2.743 7.792 ( -5.262 -5.262 0.000) 7.442 8.198 ( -15.339 -15.339 0.000) 21.693 8.311 ( -2.583 -2.583 0.000) 3.653 8.337 ( -15.265 -15.265 0.000) 21.588 8.958 ( 2.013 2.013 0.000) 2.847 9.037 ( -5.545 -5.545 0.000) 7.842 9.326 ( 8.108 8.108 0.000) 11.466 9.466 ( -4.550 -4.550 0.000) 6.434 10.190 ( -0.010 -0.010 0.000) 0.015 10.229 ( -3.652 -3.652 0.000) 5.165 10.360 ( -0.217 -0.217 0.000) 0.306 10.401 ( -3.392 -3.392 0.000) 4.797 10.775 ( 3.658 3.658 0.000) 5.173 10.781 ( 3.253 3.253 0.000) 4.600 10.990 ( 1.860 1.860 0.000) 2.630 11.011 ( -0.950 -0.950 0.000) 1.343 11.025 ( -2.407 -2.407 0.000) 3.404 11.069 ( -5.798 -5.798 0.000) 8.200 12.338 ( 4.817 4.817 0.000) 6.813 12.381 ( 0.651 0.651 0.000) 0.921 14.001 ( -0.429 -0.429 0.000) 0.606 14.023 ( -2.578 -2.578 0.000) 3.646 14.268 ( -0.179 -0.179 0.000) 0.254 14.285 ( -1.744 -1.744 0.000) 2.466 14.739 ( 2.018 2.018 0.000) 2.854 14.759 ( 0.293 0.293 0.000) 0.414 14.875 ( 0.179 0.179 0.000) 0.253 14.888 ( -0.860 -0.860 0.000) 1.217 14.923 ( 3.316 3.316 0.000) 4.689 14.944 ( 1.467 1.467 0.000) 2.075 15.458 ( 0.423 0.423 0.000) 0.598 15.478 ( -1.397 -1.397 0.000) 1.975 24.715 ( 0.170 0.170 0.000) 0.241 24.717 ( -0.049 -0.049 0.000) 0.070 24.754 ( 0.551 0.551 0.000) 0.780 24.765 ( -0.515 -0.515 0.000) 0.728 26.025 ( -0.285 -0.285 0.000) 0.403 26.040 ( -1.711 -1.711 0.000) 2.420 26.294 ( 0.493 0.493 0.000) 0.697 26.332 ( -3.014 -3.014 0.000) 4.263 26.841 ( 2.207 2.207 0.000) 3.121 26.845 ( 1.680 1.680 0.000) 2.376 27.151 ( 0.170 0.170 0.000) 0.241 27.152 ( 0.057 0.057 0.000) 0.081 27.606 ( 2.953 2.953 0.000) 4.176 27.609 ( 2.935 2.935 0.000) 4.151 27.861 ( -1.648 -1.648 0.000) 2.331 27.899 ( -5.597 -5.597 0.000) 7.916 ======================= Grid point 49 (11/30) ======================= q-point: ( 0.00 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.660 ( 0.000 0.000 33.311) 33.311 0.660 ( -0.000 -0.000 33.311) 33.311 1.030 ( 0.000 0.000 52.861) 52.861 1.551 ( -0.000 -0.000 -2.514) 2.514 1.551 ( 0.000 0.000 -2.514) 2.514 1.958 ( -0.000 -0.000 12.639) 12.639 1.958 ( 0.000 0.000 12.639) 12.639 2.309 ( -0.000 -0.000 -11.102) 11.102 2.309 ( 0.000 -0.000 -11.102) 11.102 2.502 ( 0.000 0.000 7.406) 7.406 2.579 ( 0.000 0.000 -3.274) 3.274 2.579 ( -0.000 -0.000 -3.274) 3.274 2.722 ( 0.000 0.000 0.767) 0.767 2.757 ( 0.000 0.000 -6.401) 6.401 2.757 ( 0.000 -0.000 -6.401) 6.401 2.778 ( -0.000 0.000 -0.622) 0.622 2.862 ( 0.000 0.000 -4.962) 4.962 3.057 ( 0.000 0.000 5.559) 5.559 3.700 ( 0.000 0.000 5.042) 5.042 3.828 ( -0.000 -0.000 2.508) 2.508 3.828 ( 0.000 0.000 2.508) 2.508 3.895 ( 0.000 0.000 -14.432) 14.432 3.923 ( -0.000 0.000 0.441) 0.441 3.923 ( 0.000 0.000 0.441) 0.441 4.096 ( 0.000 0.000 -4.713) 4.713 4.268 ( 0.000 0.000 -13.620) 13.620 4.581 ( 0.000 0.000 1.270) 1.270 4.581 ( 0.000 0.000 1.270) 1.270 4.760 ( 0.000 0.000 -2.574) 2.574 4.812 ( -0.000 -0.000 -0.296) 0.296 4.812 ( 0.000 0.000 -0.296) 0.296 4.819 ( -0.000 -0.000 -2.792) 2.792 4.936 ( 0.000 0.000 2.933) 2.933 4.936 ( 0.000 0.000 2.933) 2.933 5.118 ( 0.000 0.000 5.349) 5.349 5.213 ( -0.000 0.000 -3.968) 3.968 5.270 ( 0.000 0.000 -0.122) 0.122 5.270 ( 0.000 -0.000 -0.122) 0.122 5.351 ( 0.000 0.000 -4.440) 4.440 5.351 ( 0.000 0.000 -4.440) 4.440 5.364 ( 0.000 0.000 -11.967) 11.967 5.455 ( -0.000 0.000 -3.043) 3.043 5.652 ( -0.000 0.000 -5.966) 5.966 5.652 ( 0.000 0.000 -5.966) 5.966 5.737 ( 0.000 0.000 2.603) 2.603 5.795 ( 0.000 0.000 4.181) 4.181 5.795 ( 0.000 0.000 4.181) 4.181 5.910 ( 0.000 0.000 1.521) 1.521 5.910 ( 0.000 0.000 1.521) 1.521 6.122 ( 0.000 0.000 20.056) 20.056 6.141 ( 0.000 0.000 -10.190) 10.190 6.490 ( -0.000 -0.000 3.765) 3.765 6.490 ( 0.000 -0.000 3.765) 3.765 6.581 ( 0.000 0.000 10.374) 10.374 6.740 ( 0.000 0.000 -2.381) 2.381 6.740 ( 0.000 0.000 -2.381) 2.381 6.849 ( 0.000 0.000 -10.571) 10.571 7.078 ( 0.000 0.000 -4.809) 4.809 7.392 ( 0.000 0.000 15.380) 15.380 7.468 ( 0.000 0.000 8.381) 8.381 8.473 ( 0.000 0.000 1.432) 1.432 8.473 ( -0.000 0.000 1.432) 1.432 8.592 ( 0.000 0.000 -1.447) 1.447 8.592 ( 0.000 0.000 -1.447) 1.447 8.797 ( 0.000 0.000 3.701) 3.701 9.312 ( 0.000 0.000 -8.578) 8.578 10.028 ( 0.000 0.000 1.187) 1.187 10.121 ( 0.000 0.000 -1.110) 1.110 10.327 ( 0.000 0.000 5.444) 5.444 10.327 ( 0.000 0.000 5.444) 5.444 10.343 ( 0.000 0.000 7.947) 7.947 10.500 ( 0.000 0.000 5.761) 5.761 10.829 ( 0.000 0.000 -6.975) 6.975 10.829 ( 0.000 0.000 -6.975) 6.975 10.975 ( 0.000 0.000 0.799) 0.799 11.024 ( 0.000 0.000 -7.407) 7.407 11.172 ( 0.000 0.000 -6.759) 6.759 11.630 ( -0.000 0.000 -7.983) 7.983 12.435 ( 0.000 0.000 8.205) 8.205 12.891 ( 0.000 0.000 -4.306) 4.306 14.039 ( -0.000 -0.000 3.498) 3.498 14.039 ( 0.000 0.000 3.498) 3.498 14.365 ( 0.000 -0.000 -5.978) 5.978 14.365 ( 0.000 0.000 -5.978) 5.978 14.472 ( 0.000 0.000 1.836) 1.836 14.472 ( 0.000 0.000 1.836) 1.836 14.532 ( 0.000 0.000 1.706) 1.706 14.532 ( 0.000 0.000 1.706) 1.706 14.809 ( 0.000 0.000 8.022) 8.022 15.255 ( 0.000 0.000 1.244) 1.244 15.355 ( 0.000 0.000 -1.202) 1.202 15.382 ( -0.000 -0.000 -6.296) 6.296 24.659 ( 0.000 0.000 1.094) 1.094 24.715 ( 0.000 0.000 2.020) 2.020 24.743 ( -0.000 0.000 -0.978) 0.978 24.874 ( 0.000 0.000 -1.891) 1.891 26.044 ( -0.000 -0.000 1.979) 1.979 26.044 ( -0.000 0.000 1.979) 1.979 26.278 ( 0.000 0.000 -5.853) 5.853 26.278 ( 0.000 0.000 -5.853) 5.853 26.542 ( 0.000 0.000 7.580) 7.580 26.542 ( 0.000 -0.000 7.580) 7.580 26.917 ( 0.000 -0.000 -3.731) 3.731 26.917 ( 0.000 0.000 -3.731) 3.731 27.134 ( 0.000 0.000 1.447) 1.447 27.248 ( -0.000 0.000 -1.362) 1.362 29.113 ( 0.000 0.000 0.048) 0.048 29.119 ( 0.000 0.000 -0.099) 0.099 ======================= Grid point 50 (12/30) ======================= q-point: ( 0.14 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.849 ( 20.503 0.000 19.282) 28.146 0.893 ( 19.270 0.000 23.373) 30.293 1.350 ( 20.168 0.000 29.537) 35.766 1.662 ( 9.017 0.000 -4.286) 9.984 1.711 ( 11.729 0.000 -1.255) 11.796 1.990 ( 4.813 0.000 10.858) 11.877 2.091 ( 7.269 0.000 6.622) 9.834 2.257 ( 1.383 0.000 -1.284) 1.887 2.347 ( 7.687 0.000 0.570) 7.708 2.550 ( -2.081 0.000 0.574) 2.158 2.612 ( -0.199 0.000 -8.150) 8.153 2.652 ( 4.766 0.000 -6.662) 8.191 2.662 ( 6.525 0.000 3.052) 7.204 2.792 ( 7.031 0.000 -3.158) 7.708 2.803 ( 2.612 0.000 -1.261) 2.901 2.815 ( 5.227 0.000 -1.243) 5.373 3.115 ( 14.579 0.000 -3.390) 14.968 3.305 ( 20.675 0.000 -1.356) 20.720 3.675 ( -10.206 0.000 -8.371) 13.200 3.749 ( 3.004 0.000 2.042) 3.632 3.818 ( -3.682 0.000 -0.218) 3.688 3.858 ( 1.556 0.000 3.088) 3.458 3.869 ( 0.467 0.000 0.582) 0.746 4.090 ( 2.187 0.000 -3.987) 4.548 4.158 ( 8.527 0.000 -8.556) 12.080 4.218 ( -3.919 0.000 -3.062) 4.973 4.491 ( -7.698 0.000 2.975) 8.252 4.521 ( -8.058 0.000 -6.899) 10.608 4.626 ( -6.532 0.000 -3.493) 7.407 4.658 ( -5.062 0.000 0.441) 5.081 4.814 ( -0.544 0.000 4.179) 4.214 4.838 ( 0.524 0.000 3.646) 3.684 4.887 ( -3.870 0.000 3.380) 5.138 5.046 ( -5.575 0.000 1.077) 5.678 5.072 ( 1.765 0.000 -6.119) 6.368 5.234 ( 1.557 0.000 -5.020) 5.256 5.265 ( -2.825 0.000 -4.811) 5.579 5.331 ( -0.154 0.000 -4.207) 4.210 5.358 ( 3.590 0.000 -1.520) 3.899 5.369 ( -0.376 0.000 1.164) 1.224 5.420 ( 2.637 0.000 -8.099) 8.518 5.490 ( 3.587 0.000 -0.183) 3.591 5.656 ( 6.111 0.000 -0.985) 6.190 5.748 ( -2.135 0.000 2.820) 3.537 5.759 ( -2.233 0.000 6.141) 6.535 5.792 ( 2.376 0.000 2.232) 3.259 5.792 ( 5.712 0.000 -2.369) 6.184 5.847 ( -1.942 0.000 3.047) 3.613 5.997 ( 6.205 0.000 -0.926) 6.273 6.115 ( -3.433 0.000 -4.602) 5.742 6.235 ( 0.739 0.000 -0.310) 0.801 6.455 ( -4.050 0.000 3.564) 5.395 6.531 ( -11.796 0.000 -2.748) 12.112 6.541 ( 10.656 0.000 -1.563) 10.770 6.603 ( -0.796 0.000 8.748) 8.784 6.747 ( 0.227 0.000 -1.707) 1.722 6.949 ( 1.860 0.000 -5.121) 5.448 7.049 ( -1.740 0.000 -5.073) 5.363 7.353 ( -8.726 0.000 2.594) 9.103 7.387 ( -0.535 0.000 6.883) 6.904 8.484 ( -4.895 0.000 15.592) 16.343 8.492 ( 3.085 0.000 3.012) 4.311 8.598 ( 10.837 0.000 2.449) 11.110 8.720 ( 12.042 0.000 -1.374) 12.120 8.764 ( -3.173 0.000 3.606) 4.803 9.454 ( 11.142 0.000 -10.867) 15.564 10.053 ( -5.868 0.000 2.495) 6.376 10.056 ( 0.709 0.000 2.814) 2.902 10.132 ( -7.967 0.000 6.810) 10.481 10.305 ( 2.214 0.000 3.744) 4.350 10.421 ( 3.240 0.000 4.672) 5.686 10.549 ( 4.213 0.000 6.871) 8.060 10.633 ( -11.035 0.000 -2.911) 11.412 10.742 ( -8.027 0.000 -5.078) 9.499 10.934 ( -5.747 0.000 2.826) 6.404 11.145 ( -1.500 0.000 -6.578) 6.747 11.282 ( 9.370 0.000 -5.988) 11.120 11.573 ( -5.493 0.000 -8.112) 9.796 12.194 ( -10.116 0.000 -4.180) 10.945 12.563 ( -26.386 0.000 -4.571) 26.779 14.094 ( 2.327 0.000 1.792) 2.937 14.180 ( 8.274 0.000 0.964) 8.330 14.379 ( 1.255 0.000 -5.238) 5.386 14.415 ( -0.417 0.000 -4.340) 4.360 14.494 ( 2.790 0.000 3.739) 4.665 14.499 ( 2.618 0.000 1.535) 3.034 14.539 ( 1.094 0.000 2.180) 2.439 14.733 ( 12.562 0.000 -5.025) 13.529 14.816 ( 0.665 0.000 7.913) 7.941 15.221 ( -8.326 0.000 7.859) 11.449 15.287 ( 2.589 0.000 0.501) 2.637 15.371 ( -0.906 0.000 -5.932) 6.000 24.665 ( 0.787 0.000 0.792) 1.117 24.714 ( -0.066 0.000 1.845) 1.846 24.736 ( -0.568 0.000 -0.839) 1.013 24.860 ( -1.290 0.000 -1.732) 2.160 26.095 ( 4.432 0.000 2.194) 4.946 26.105 ( 2.528 0.000 0.189) 2.535 26.299 ( 1.855 0.000 -5.150) 5.474 26.350 ( 0.955 0.000 -2.707) 2.871 26.567 ( 2.332 0.000 7.415) 7.773 26.774 ( 15.288 0.000 -12.684) 19.865 26.896 ( -2.022 0.000 -3.129) 3.725 26.970 ( 5.152 0.000 -5.188) 7.311 27.151 ( 2.221 0.000 2.115) 3.067 27.303 ( 5.372 0.000 -1.728) 5.643 28.544 ( -31.509 0.000 26.931) 41.450 28.970 ( -13.733 0.000 -1.252) 13.790 ======================= Grid point 51 (13/30) ======================= q-point: ( 0.29 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.338 ( 23.129 0.000 3.263) 23.358 1.339 ( 22.339 0.000 13.307) 26.002 1.693 ( 13.779 0.000 13.852) 19.538 1.839 ( 6.706 0.000 -5.867) 8.910 1.910 ( 8.861 0.000 -2.684) 9.259 2.071 ( -3.216 0.000 -3.367) 4.656 2.133 ( 5.510 0.000 3.390) 6.469 2.432 ( 4.402 0.000 0.969) 4.507 2.515 ( -5.130 0.000 0.593) 5.164 2.617 ( 9.531 0.000 3.075) 10.014 2.687 ( 16.001 0.000 4.521) 16.627 2.696 ( 3.868 0.000 -7.293) 8.256 2.847 ( 6.461 0.000 0.566) 6.485 2.925 ( 9.684 0.000 -3.511) 10.301 2.976 ( 11.021 0.000 1.373) 11.106 2.983 ( 8.332 0.000 -3.370) 8.988 3.373 ( 10.338 0.000 2.092) 10.547 3.472 ( -6.839 0.000 -2.854) 7.411 3.628 ( -6.292 0.000 -1.036) 6.377 3.743 ( 17.972 0.000 -6.122) 18.986 3.822 ( -5.916 0.000 -2.161) 6.299 3.936 ( 6.074 0.000 -0.590) 6.102 4.008 ( 14.993 0.000 2.189) 15.152 4.154 ( 5.562 0.000 1.304) 5.713 4.155 ( -2.403 0.000 0.428) 2.441 4.267 ( -2.787 0.000 -5.291) 5.980 4.360 ( -6.637 0.000 -1.604) 6.828 4.376 ( 2.380 0.000 -1.345) 2.734 4.464 ( -11.820 0.000 2.307) 12.043 4.517 ( -4.181 0.000 -8.629) 9.588 4.781 ( -5.528 0.000 -0.183) 5.532 4.806 ( -7.276 0.000 -0.212) 7.279 4.850 ( 1.749 0.000 7.297) 7.503 4.940 ( -4.084 0.000 -1.427) 4.327 5.022 ( -4.895 0.000 -1.624) 5.158 5.172 ( -3.717 0.000 -1.635) 4.061 5.246 ( 0.382 0.000 -0.818) 0.903 5.279 ( -2.199 0.000 0.692) 2.305 5.343 ( 0.219 0.000 -3.719) 3.726 5.390 ( -2.781 0.000 -5.588) 6.242 5.505 ( 3.258 0.000 5.408) 6.313 5.604 ( 1.525 0.000 6.519) 6.695 5.656 ( 0.950 0.000 1.616) 1.875 5.738 ( 1.032 0.000 0.803) 1.307 5.764 ( -0.717 0.000 1.573) 1.729 5.765 ( -1.149 0.000 3.322) 3.515 5.922 ( 4.503 0.000 1.481) 4.740 5.946 ( 9.207 0.000 -5.927) 10.950 6.076 ( 2.375 0.000 -1.946) 3.070 6.100 ( 2.187 0.000 -0.413) 2.226 6.210 ( -3.275 0.000 -0.846) 3.383 6.267 ( -6.906 0.000 -0.637) 6.935 6.430 ( -1.926 0.000 1.074) 2.206 6.562 ( -2.238 0.000 8.653) 8.938 6.674 ( -4.447 0.000 -3.072) 5.405 6.790 ( 8.169 0.000 -2.188) 8.457 6.820 ( -10.233 0.000 1.446) 10.334 7.102 ( 4.185 0.000 -7.013) 8.166 7.175 ( -7.681 0.000 -0.940) 7.739 7.352 ( -3.095 0.000 -1.109) 3.288 8.428 ( -0.707 0.000 18.402) 18.415 8.634 ( 10.628 0.000 1.283) 10.705 8.660 ( -5.601 0.000 4.662) 7.287 8.921 ( 18.478 0.000 2.496) 18.645 9.049 ( 18.227 0.000 -1.383) 18.279 9.579 ( -3.283 0.000 -14.459) 14.827 9.921 ( -9.157 0.000 5.267) 10.564 10.026 ( 7.476 0.000 7.266) 10.426 10.164 ( 5.128 0.000 1.060) 5.237 10.382 ( -1.296 0.000 -4.557) 4.738 10.442 ( -1.670 0.000 -0.438) 1.727 10.446 ( -6.578 0.000 2.070) 6.896 10.525 ( -3.873 0.000 5.106) 6.408 10.679 ( 5.275 0.000 7.757) 9.380 10.767 ( -9.522 0.000 2.236) 9.781 10.915 ( -16.042 0.000 3.038) 16.327 11.416 ( -8.900 0.000 -8.129) 12.053 11.532 ( 12.525 0.000 -11.871) 17.257 11.979 ( -27.817 0.000 -4.586) 28.192 12.064 ( -4.800 0.000 -16.804) 17.476 14.145 ( 2.922 0.000 1.627) 3.345 14.278 ( 2.415 0.000 -3.286) 4.078 14.376 ( -2.987 0.000 -1.490) 3.338 14.390 ( -0.565 0.000 -3.891) 3.932 14.560 ( 2.897 0.000 3.795) 4.774 14.575 ( 4.575 0.000 1.370) 4.775 14.616 ( 5.134 0.000 5.929) 7.842 14.813 ( -0.628 0.000 6.580) 6.610 14.918 ( 5.339 0.000 -0.099) 5.340 15.085 ( -4.697 0.000 8.216) 9.464 15.332 ( 1.052 0.000 -2.796) 2.987 15.358 ( 0.194 0.000 -3.317) 3.323 24.691 ( 1.628 0.000 0.288) 1.654 24.713 ( -0.037 0.000 1.359) 1.359 24.724 ( -0.503 0.000 -0.384) 0.633 24.824 ( -2.099 0.000 -1.302) 2.470 26.157 ( 2.707 0.000 0.821) 2.829 26.200 ( 5.248 0.000 1.725) 5.524 26.332 ( -1.980 0.000 0.671) 2.091 26.338 ( 1.423 0.000 -3.066) 3.380 26.629 ( 3.421 0.000 6.441) 7.293 26.839 ( -3.257 0.000 -1.318) 3.514 26.967 ( 5.422 0.000 -8.647) 10.206 27.064 ( 2.062 0.000 -6.083) 6.423 27.271 ( 9.230 0.000 0.635) 9.252 27.475 ( 11.448 0.000 -2.542) 11.727 28.053 ( -18.063 0.000 17.945) 25.461 28.602 ( -20.724 0.000 -3.084) 20.952 ======================= Grid point 52 (14/30) ======================= q-point: ( 0.43 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.722 ( 13.706 0.000 -1.694) 13.811 1.754 ( 15.794 0.000 6.244) 16.984 1.874 ( 0.577 0.000 -0.954) 1.115 1.905 ( -0.691 0.000 -1.970) 2.087 2.058 ( 3.898 0.000 -1.274) 4.101 2.098 ( 8.773 0.000 6.301) 10.801 2.193 ( 0.090 0.000 4.237) 4.238 2.274 ( -13.575 0.000 0.658) 13.591 2.567 ( 7.821 0.000 -4.782) 9.167 2.726 ( -4.725 0.000 -8.804) 9.992 2.727 ( 4.497 0.000 -9.024) 10.082 2.856 ( -3.182 0.000 -6.728) 7.443 2.991 ( 10.313 0.000 10.565) 14.764 3.043 ( 2.192 0.000 -4.600) 5.096 3.101 ( 3.062 0.000 2.180) 3.759 3.117 ( -3.120 0.000 -0.136) 3.123 3.520 ( 2.519 0.000 4.897) 5.507 3.542 ( -2.422 0.000 2.086) 3.197 3.677 ( 26.176 0.000 8.117) 27.406 3.780 ( 5.806 0.000 -4.248) 7.195 3.982 ( 4.246 0.000 -4.163) 5.946 3.998 ( -12.326 0.000 -4.101) 12.991 4.031 ( 2.063 0.000 -1.322) 2.450 4.183 ( -5.456 0.000 -3.096) 6.273 4.256 ( -0.607 0.000 4.267) 4.310 4.291 ( -2.912 0.000 6.048) 6.712 4.295 ( 3.746 0.000 -2.284) 4.388 4.345 ( 12.513 0.000 0.012) 12.513 4.379 ( -10.002 0.000 -4.246) 10.866 4.491 ( 2.442 0.000 -6.076) 6.548 4.535 ( -6.717 0.000 -9.264) 11.443 4.608 ( -10.910 0.000 -2.237) 11.137 4.887 ( 1.371 0.000 4.813) 5.005 4.902 ( -0.363 0.000 4.352) 4.367 5.021 ( 3.868 0.000 5.495) 6.720 5.112 ( -3.461 0.000 -0.143) 3.464 5.260 ( 0.763 0.000 2.917) 3.015 5.269 ( 0.146 0.000 6.597) 6.598 5.327 ( -0.860 0.000 0.567) 1.030 5.343 ( -1.947 0.000 1.564) 2.497 5.524 ( 2.530 0.000 -0.851) 2.669 5.584 ( -0.258 0.000 0.821) 0.861 5.632 ( -5.906 0.000 1.515) 6.097 5.634 ( -5.018 0.000 -1.045) 5.126 5.822 ( 7.068 0.000 1.038) 7.143 5.915 ( 8.225 0.000 0.684) 8.254 5.970 ( -6.974 0.000 0.337) 6.982 6.052 ( 4.566 0.000 -3.663) 5.853 6.099 ( -4.023 0.000 -0.212) 4.029 6.116 ( 5.808 0.000 -6.706) 8.871 6.155 ( 1.702 0.000 0.795) 1.879 6.241 ( -4.039 0.000 -4.820) 6.289 6.457 ( 6.425 0.000 3.467) 7.301 6.505 ( -2.356 0.000 5.709) 6.176 6.545 ( -5.489 0.000 -1.333) 5.649 6.619 ( -8.631 0.000 4.476) 9.723 6.940 ( 5.901 0.000 1.033) 5.991 7.047 ( -5.101 0.000 1.129) 5.225 7.186 ( 3.977 0.000 -5.469) 6.763 7.271 ( -4.297 0.000 -3.647) 5.636 8.450 ( 2.846 0.000 12.973) 13.282 8.539 ( -5.531 0.000 7.654) 9.443 8.908 ( 15.226 0.000 -3.317) 15.583 9.207 ( -10.315 0.000 -5.925) 11.895 9.328 ( 19.813 0.000 2.816) 20.012 9.624 ( 17.625 0.000 -4.839) 18.278 9.687 ( -14.280 0.000 3.536) 14.711 10.056 ( -20.909 0.000 -4.254) 21.337 10.259 ( 11.462 0.000 3.527) 11.992 10.288 ( 6.404 0.000 5.041) 8.150 10.369 ( -1.594 0.000 7.213) 7.387 10.429 ( -4.551 0.000 2.281) 5.091 10.584 ( -6.740 0.000 -0.437) 6.754 10.611 ( -10.671 0.000 0.344) 10.677 10.632 ( 9.197 0.000 1.378) 9.300 10.757 ( -0.401 0.000 5.020) 5.036 11.286 ( -0.299 0.000 -6.264) 6.271 11.487 ( -18.548 0.000 -3.852) 18.944 11.769 ( 10.186 0.000 -15.072) 18.191 11.947 ( -7.042 0.000 -17.259) 18.641 14.216 ( 3.947 0.000 1.177) 4.119 14.301 ( -4.087 0.000 0.246) 4.094 14.321 ( 2.041 0.000 -3.984) 4.476 14.362 ( -1.863 0.000 -3.784) 4.218 14.627 ( 3.307 0.000 4.609) 5.673 14.670 ( -0.178 0.000 5.807) 5.810 14.678 ( 5.062 0.000 2.256) 5.542 14.770 ( -3.548 0.000 4.515) 5.742 14.988 ( 2.010 0.000 3.552) 4.081 15.022 ( -1.824 0.000 6.269) 6.529 15.346 ( 0.868 0.000 -3.875) 3.971 15.362 ( -0.395 0.000 -2.454) 2.486 24.713 ( 0.090 0.000 0.762) 0.767 24.717 ( -0.267 0.000 0.206) 0.337 24.730 ( 2.149 0.000 -0.215) 2.160 24.777 ( -2.342 0.000 -0.758) 2.461 26.217 ( 3.100 0.000 1.182) 3.318 26.280 ( -2.907 0.000 1.248) 3.164 26.295 ( 3.711 0.000 0.432) 3.736 26.344 ( -0.979 0.000 -1.013) 1.408 26.699 ( 3.350 0.000 4.366) 5.504 26.769 ( -3.455 0.000 1.476) 3.757 27.046 ( 2.488 0.000 -5.635) 6.160 27.075 ( -0.489 0.000 -4.529) 4.555 27.485 ( 11.282 0.000 2.835) 11.632 27.738 ( -13.382 0.000 8.287) 15.740 27.771 ( 17.047 0.000 -3.346) 17.372 28.165 ( -20.816 0.000 -3.750) 21.151 ======================= Grid point 57 (15/30) ======================= q-point: ( 0.14 0.14 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.970 ( 15.566 15.566 9.081) 23.813 1.160 ( 17.927 17.927 15.026) 29.471 1.483 ( 11.253 11.253 22.570) 27.616 1.734 ( 5.215 5.215 -5.995) 9.505 1.789 ( 6.647 6.647 -1.221) 9.480 2.122 ( 3.180 3.180 5.483) 7.092 2.172 ( 12.408 12.408 5.163) 18.291 2.279 ( 4.396 4.396 -0.717) 6.257 2.472 ( 12.808 12.808 6.730) 19.323 2.547 ( -0.950 -0.950 -7.404) 7.525 2.619 ( 0.321 0.321 -0.392) 0.599 2.642 ( 2.564 2.564 6.873) 7.771 2.704 ( 4.333 4.333 -2.300) 6.545 2.787 ( 5.589 5.589 -6.444) 10.199 2.940 ( 5.781 5.781 0.084) 8.177 2.980 ( 10.764 10.764 -1.647) 15.312 3.240 ( 10.016 10.016 -4.601) 14.893 3.431 ( 12.450 12.450 -4.410) 18.151 3.613 ( -5.067 -5.067 -7.920) 10.680 3.719 ( -6.613 -6.613 -1.293) 9.441 3.790 ( -2.663 -2.663 0.732) 3.836 3.801 ( 4.396 4.396 4.466) 7.654 3.950 ( 3.013 3.013 2.993) 5.207 4.072 ( -2.421 -2.421 -0.014) 3.424 4.133 ( -5.251 -5.251 0.798) 7.469 4.212 ( 4.293 4.293 -10.220) 11.887 4.469 ( -3.419 -3.419 -6.070) 7.761 4.511 ( -2.277 -2.277 -3.236) 4.565 4.606 ( -4.021 -4.021 3.091) 6.473 4.608 ( -2.104 -2.104 -1.395) 3.286 4.696 ( -4.668 -4.668 4.367) 7.916 4.753 ( -4.291 -4.291 0.890) 6.134 4.928 ( -0.608 -0.608 2.234) 2.394 5.040 ( -1.434 -1.434 -6.065) 6.395 5.126 ( 0.784 0.784 1.860) 2.165 5.197 ( 1.411 1.411 -3.053) 3.648 5.290 ( -1.445 -1.445 -9.718) 9.931 5.322 ( -0.635 -0.635 -3.280) 3.400 5.368 ( -0.009 -0.009 -4.607) 4.607 5.412 ( 1.047 1.047 0.959) 1.765 5.443 ( 0.420 0.420 -2.975) 3.034 5.515 ( 0.300 0.300 -1.911) 1.958 5.592 ( 3.972 3.972 4.910) 7.460 5.687 ( -3.924 -3.924 5.652) 7.921 5.777 ( -0.092 -0.092 6.405) 6.407 5.819 ( 4.357 4.357 -3.091) 6.894 5.850 ( 3.586 3.586 4.120) 6.534 5.908 ( 0.984 0.984 1.792) 2.269 6.006 ( 2.328 2.328 -1.161) 3.491 6.110 ( -0.577 -0.577 -2.114) 2.266 6.187 ( -5.368 -5.368 2.498) 7.991 6.439 ( -5.469 -5.469 -3.434) 8.463 6.481 ( -0.581 -0.581 -0.483) 0.953 6.568 ( 5.426 5.426 -3.496) 8.432 6.690 ( 2.459 2.459 7.836) 8.574 6.720 ( 0.140 0.140 -2.567) 2.574 6.980 ( 1.390 1.390 -4.376) 4.797 7.031 ( -2.301 -2.301 -2.212) 3.934 7.373 ( -1.506 -1.506 2.333) 3.159 7.378 ( -0.606 -0.606 -5.051) 5.123 8.472 ( -5.484 -5.484 1.304) 7.864 8.555 ( 3.303 3.303 1.908) 5.047 8.588 ( 4.563 4.563 3.970) 7.577 8.605 ( 0.806 0.806 22.560) 22.589 8.730 ( -3.257 -3.257 3.701) 5.908 9.603 ( 11.001 11.001 -11.982) 19.637 10.042 ( -3.556 -3.556 1.521) 5.254 10.055 ( -7.459 -7.459 5.266) 11.790 10.111 ( 1.505 1.505 1.576) 2.648 10.235 ( 1.310 1.310 3.661) 4.103 10.370 ( -0.661 -0.661 4.874) 4.963 10.471 ( -14.475 -14.475 -2.390) 20.610 10.584 ( 2.415 2.415 8.197) 8.880 10.659 ( -2.213 -2.213 0.272) 3.141 10.939 ( -2.663 -2.663 1.370) 4.008 11.267 ( -0.849 -0.849 -0.266) 1.230 11.358 ( 8.944 8.944 -10.688) 16.560 11.527 ( -3.507 -3.507 -8.735) 10.045 12.132 ( -3.424 -3.424 -12.788) 13.674 12.324 ( -20.530 -20.530 -4.533) 29.386 14.078 ( -0.304 -0.304 2.002) 2.048 14.217 ( 2.477 2.477 -1.310) 3.740 14.376 ( -2.622 -2.622 -2.385) 4.409 14.404 ( 0.290 0.290 -3.893) 3.915 14.522 ( 2.305 2.305 1.580) 3.622 14.553 ( 4.285 4.285 3.390) 6.943 14.581 ( 4.224 4.224 2.690) 6.552 14.816 ( 5.773 5.773 -3.151) 8.751 14.821 ( 0.529 0.529 7.859) 7.895 15.120 ( -5.655 -5.655 9.053) 12.080 15.314 ( 2.221 2.221 -0.086) 3.142 15.428 ( 1.797 1.797 -7.266) 7.697 24.674 ( 0.800 0.800 0.598) 1.279 24.714 ( 0.003 0.003 1.745) 1.745 24.732 ( -0.381 -0.381 -0.716) 0.896 24.848 ( -1.117 -1.117 -1.577) 2.232 26.084 ( -0.274 -0.274 0.733) 0.829 26.140 ( 3.130 3.130 1.278) 4.608 26.318 ( -2.184 -2.184 0.399) 3.115 26.334 ( 2.730 2.730 -4.902) 6.240 26.607 ( 3.141 3.141 8.134) 9.267 26.867 ( -2.043 -2.043 -2.824) 4.040 26.891 ( 7.328 7.328 -11.800) 15.705 27.052 ( 6.797 6.797 -7.064) 11.929 27.156 ( 0.911 0.911 2.770) 3.055 27.346 ( 4.167 4.167 -1.631) 6.114 28.325 ( -15.906 -15.906 23.151) 32.279 28.837 ( -12.307 -12.307 -2.110) 17.533 ======================= Grid point 58 (16/30) ======================= q-point: ( 0.29 0.14 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.351 ( 18.974 8.503 0.043) 20.792 1.572 ( 20.810 12.804 6.450) 25.271 1.754 ( 12.955 8.252 8.831) 17.717 1.853 ( 7.553 0.644 -4.476) 8.803 1.938 ( 6.268 3.677 -1.246) 7.373 2.124 ( -0.998 2.584 -1.881) 3.349 2.301 ( 1.742 12.709 0.488) 12.837 2.432 ( 0.002 1.313 -3.023) 3.295 2.563 ( 3.469 3.829 0.030) 5.167 2.626 ( 5.128 6.337 6.948) 10.712 2.740 ( 7.958 -1.282 -2.331) 8.391 2.796 ( 1.167 3.944 -3.287) 5.265 2.908 ( 17.810 7.232 4.411) 19.722 2.957 ( 14.616 9.772 0.597) 17.592 3.077 ( 5.508 6.583 -0.606) 8.605 3.154 ( 6.572 13.210 -0.048) 14.754 3.389 ( 4.272 1.284 1.599) 4.739 3.474 ( -3.907 0.252 -4.134) 5.693 3.592 ( -5.258 -2.580 2.949) 6.558 3.754 ( -0.510 -5.185 -3.992) 6.563 3.765 ( 12.302 1.878 -4.985) 13.405 3.957 ( 2.284 0.718 5.799) 6.274 3.968 ( 4.203 -3.106 1.443) 5.422 4.013 ( 4.220 -5.868 1.583) 7.399 4.139 ( 3.840 -1.011 3.813) 5.505 4.241 ( -2.661 -5.709 -6.510) 9.059 4.396 ( -2.950 1.413 -1.705) 3.689 4.449 ( -4.756 4.383 3.161) 7.199 4.467 ( -0.491 2.505 -6.529) 7.010 4.575 ( -4.409 3.141 -5.744) 7.893 4.630 ( -4.650 -5.772 0.394) 7.422 4.725 ( 1.975 -6.355 3.482) 7.511 4.905 ( -1.759 -0.533 -1.541) 2.398 4.958 ( -7.293 -0.535 -7.313) 10.342 5.072 ( -4.016 1.573 0.083) 4.314 5.152 ( -4.963 -0.937 -2.009) 5.436 5.256 ( -4.112 1.293 -5.003) 6.604 5.284 ( -0.424 2.088 -0.278) 2.148 5.340 ( 1.702 1.166 2.659) 3.365 5.410 ( -3.110 1.664 -2.072) 4.091 5.513 ( 4.262 -0.054 -1.487) 4.514 5.562 ( -1.426 -4.954 6.263) 8.111 5.617 ( 1.972 -5.775 2.474) 6.585 5.689 ( 3.093 2.474 3.292) 5.151 5.782 ( 1.790 1.632 2.192) 3.267 5.841 ( -0.236 1.251 1.023) 1.633 5.953 ( 6.355 3.430 1.108) 7.306 5.994 ( 6.642 2.231 -3.082) 7.655 6.018 ( -1.606 -3.946 -0.259) 4.269 6.127 ( -0.199 1.153 2.684) 2.928 6.159 ( 2.085 3.471 -0.291) 4.059 6.266 ( -6.125 -1.370 -1.296) 6.409 6.462 ( -0.162 3.317 -1.794) 3.775 6.676 ( -3.467 5.768 7.218) 9.868 6.686 ( -1.826 -1.132 -3.333) 3.966 6.763 ( 7.251 0.720 -0.639) 7.315 6.859 ( -9.395 3.004 1.006) 9.915 7.071 ( 3.415 -3.523 -3.495) 6.024 7.260 ( -9.100 7.274 -6.583) 13.381 7.317 ( -3.870 -3.378 -1.940) 5.491 8.385 ( -0.951 -5.524 11.500) 12.794 8.614 ( -4.028 -3.526 3.638) 6.473 8.672 ( 6.711 2.688 -0.181) 7.231 8.799 ( 16.474 -16.591 11.854) 26.215 8.821 ( 13.441 -6.376 1.054) 14.914 9.625 ( -11.078 1.739 -5.393) 12.443 9.922 ( -8.268 -4.616 1.182) 9.543 10.043 ( 6.117 -4.730 -0.094) 7.733 10.097 ( -15.727 -18.546 0.805) 24.330 10.169 ( 3.931 3.439 0.708) 5.271 10.316 ( 4.832 1.194 0.310) 4.987 10.417 ( 3.175 -3.261 -0.167) 4.554 10.616 ( -2.032 3.839 6.290) 7.644 10.650 ( 1.615 0.028 9.228) 9.368 10.849 ( -3.642 3.948 2.353) 5.864 11.106 ( -11.996 8.005 2.121) 14.576 11.350 ( -7.444 -5.742 -7.548) 12.056 11.632 ( 10.636 8.060 -13.397) 18.910 11.844 ( -23.332 -11.922 -4.085) 26.518 12.082 ( -2.373 2.065 -18.885) 19.145 14.092 ( 1.654 -3.234 1.775) 4.043 14.260 ( 1.417 -1.383 -3.136) 3.709 14.315 ( -3.022 -4.618 -0.306) 5.527 14.390 ( -1.338 -0.846 -3.136) 3.513 14.586 ( 3.790 2.270 1.799) 4.770 14.625 ( 3.809 4.120 1.700) 5.863 14.700 ( 4.804 6.595 5.512) 9.846 14.821 ( -0.883 0.923 6.582) 6.705 14.917 ( 3.700 -0.345 0.722) 3.785 15.036 ( -2.475 -2.895 8.453) 9.271 15.358 ( 1.618 1.715 -1.753) 2.938 15.426 ( -1.300 4.178 -6.338) 7.702 24.698 ( 1.493 0.639 0.231) 1.640 24.714 ( 0.002 0.117 1.357) 1.362 24.724 ( -0.348 -0.069 -0.306) 0.468 24.817 ( -1.829 -0.682 -1.169) 2.275 26.099 ( 1.611 -2.920 1.353) 3.599 26.219 ( 4.128 -0.052 -0.646) 4.179 26.267 ( -2.522 -4.072 1.815) 5.122 26.385 ( 1.404 2.536 -3.658) 4.667 26.679 ( 3.451 4.374 7.825) 9.606 26.822 ( -2.207 -0.915 -0.353) 2.415 27.013 ( 4.715 3.768 -6.859) 9.137 27.126 ( 0.294 4.876 -2.393) 5.440 27.271 ( 9.526 0.361 -1.389) 9.633 27.474 ( 8.310 0.185 -0.342) 8.319 28.019 ( -13.037 -3.254 11.410) 17.628 28.506 ( -18.625 -8.874 -3.514) 20.929 ======================= Grid point 59 (17/30) ======================= q-point: ( 0.43 0.14 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.710 ( 14.768 6.615 -4.117) 16.697 1.867 ( 2.692 2.223 -5.642) 6.634 1.969 ( 0.821 0.197 -6.771) 6.823 1.995 ( 14.293 12.646 5.391) 19.831 2.026 ( 0.748 2.579 -2.588) 3.729 2.183 ( 4.521 3.340 4.404) 7.141 2.243 ( -4.233 6.430 4.276) 8.806 2.340 ( -5.708 6.259 3.881) 9.318 2.656 ( 4.783 6.225 -1.812) 8.057 2.712 ( -0.718 6.899 -3.663) 7.844 2.833 ( 5.153 1.261 1.250) 5.450 2.867 ( 3.191 2.824 -2.333) 4.858 3.014 ( -2.263 2.121 -5.776) 6.556 3.102 ( -5.110 0.130 1.782) 5.413 3.197 ( 6.168 8.446 -1.799) 10.612 3.230 ( 2.917 14.821 1.200) 15.153 3.440 ( 1.861 -6.999 4.106) 8.325 3.477 ( -4.023 -4.970 6.629) 9.210 3.722 ( 9.873 0.259 0.236) 9.879 3.791 ( 15.152 3.269 1.483) 15.571 3.826 ( -3.331 -7.607 1.079) 8.374 3.981 ( -0.346 -6.602 -0.692) 6.647 4.013 ( 0.867 -2.280 -1.407) 2.816 4.135 ( 4.443 -0.273 1.338) 4.649 4.207 ( 1.622 -0.206 3.364) 3.740 4.298 ( 0.465 -2.974 2.349) 3.818 4.373 ( -2.516 5.157 0.202) 5.742 4.390 ( 1.240 0.173 -1.402) 1.880 4.461 ( -5.048 2.118 -0.382) 5.487 4.491 ( -4.047 3.366 -6.644) 8.476 4.512 ( 2.225 2.189 -8.505) 9.060 4.647 ( -10.562 2.970 -5.530) 12.286 4.834 ( 1.525 -3.751 2.653) 4.841 4.873 ( -1.481 -0.320 0.708) 1.673 5.059 ( 2.577 -2.589 0.863) 3.754 5.113 ( -1.508 -0.570 -2.703) 3.147 5.204 ( -0.642 -4.443 -1.115) 4.625 5.263 ( -4.985 -2.720 0.119) 5.680 5.302 ( 1.233 4.101 3.605) 5.598 5.362 ( -2.386 2.848 3.368) 5.015 5.515 ( 0.871 -0.369 1.097) 1.448 5.561 ( -1.494 1.129 3.717) 4.162 5.709 ( 3.620 4.082 2.610) 6.048 5.762 ( 5.579 -3.082 -1.053) 6.460 5.818 ( -0.269 4.461 -0.644) 4.515 5.879 ( 4.066 -1.528 0.136) 4.346 5.942 ( -5.377 -2.257 -1.188) 5.951 5.969 ( -5.809 -2.162 -2.271) 6.601 6.118 ( 4.696 2.915 -2.090) 5.909 6.156 ( 7.724 3.361 -4.912) 9.751 6.198 ( 1.932 4.237 3.276) 5.693 6.273 ( -0.898 3.000 -1.766) 3.595 6.460 ( -0.442 0.086 -0.319) 0.552 6.522 ( -8.120 2.566 2.799) 8.964 6.633 ( -0.269 6.308 1.485) 6.486 6.703 ( -5.397 5.568 3.626) 8.560 6.919 ( 6.809 -1.454 1.654) 7.157 7.056 ( -6.662 0.843 0.564) 6.739 7.163 ( 2.396 -1.939 -3.665) 4.789 7.232 ( -3.925 -3.680 -2.659) 6.002 8.408 ( 2.935 -4.528 9.950) 11.319 8.499 ( -5.537 -4.010 6.294) 9.292 8.893 ( 12.512 -1.919 -6.253) 14.118 9.059 ( 3.229 -9.801 -7.673) 12.859 9.195 ( 20.536 -21.528 6.050) 30.361 9.421 ( -2.293 -1.719 5.632) 6.319 9.650 ( -16.492 -12.975 2.483) 21.131 9.691 ( -17.692 -20.304 4.068) 27.236 10.233 ( 6.801 -1.974 -2.574) 7.535 10.297 ( 3.964 -0.953 -0.872) 4.169 10.439 ( 3.950 -0.230 -2.471) 4.665 10.467 ( 3.349 -0.220 -1.570) 3.705 10.546 ( -1.792 6.321 8.130) 10.452 10.644 ( -2.273 4.903 7.595) 9.321 10.832 ( -0.600 5.874 3.225) 6.728 10.872 ( -7.725 10.204 1.436) 12.879 11.244 ( 0.279 -4.130 -5.058) 6.536 11.418 ( -15.677 -6.390 -2.939) 17.182 11.851 ( 9.122 7.382 -15.780) 19.665 12.004 ( -5.595 5.307 -17.996) 19.578 14.145 ( 3.365 -4.942 1.472) 6.157 14.223 ( -3.926 -5.128 0.733) 6.500 14.312 ( 1.915 -2.046 -3.208) 4.260 14.354 ( -2.016 -1.556 -3.282) 4.154 14.671 ( 4.144 2.820 2.502) 5.602 14.709 ( 3.534 4.048 2.913) 6.113 14.741 ( -0.691 5.348 4.374) 6.943 14.780 ( -2.635 1.238 5.387) 6.124 14.974 ( 1.963 -1.253 3.506) 4.209 15.004 ( -1.152 -1.301 6.336) 6.570 15.379 ( 0.750 2.017 -3.514) 4.121 15.398 ( -1.156 2.928 -4.204) 5.252 24.715 ( 0.085 0.162 0.791) 0.812 24.718 ( -0.180 0.106 0.237) 0.316 24.734 ( 1.914 0.315 -0.173) 1.947 24.776 ( -2.072 -0.155 -0.664) 2.181 26.145 ( 2.680 -4.400 1.803) 5.458 26.204 ( -2.937 -4.738 1.957) 5.908 26.313 ( 4.095 -0.802 -2.145) 4.691 26.379 ( -1.979 0.681 -3.085) 3.728 26.739 ( 2.342 4.042 6.180) 7.747 26.780 ( -1.864 1.847 3.327) 4.237 27.086 ( 2.450 3.383 -3.735) 5.604 27.119 ( -0.864 3.574 -1.908) 4.143 27.478 ( 10.181 -0.452 1.121) 10.252 27.634 ( 0.723 -5.101 4.720) 6.987 27.844 ( 2.212 2.286 -2.401) 3.985 28.117 ( -18.103 -4.513 -4.225) 19.130 ======================= Grid point 65 (18/30) ======================= q-point: ( 0.29 0.29 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.631 ( 16.954 16.954 -6.376) 24.810 1.765 ( 3.867 3.867 -9.034) 10.560 1.934 ( 11.940 11.940 5.722) 17.829 2.021 ( 4.188 4.188 2.110) 6.287 2.063 ( 16.291 16.291 4.150) 23.409 2.108 ( -2.653 -2.653 -4.260) 5.677 2.458 ( -1.536 -1.536 2.079) 3.007 2.517 ( 3.426 3.426 -2.471) 5.439 2.684 ( 6.321 6.321 -3.142) 9.475 2.738 ( 7.381 7.381 -0.817) 10.470 2.740 ( 3.791 3.791 8.106) 9.718 2.929 ( 6.622 6.622 1.930) 9.562 2.995 ( 3.568 3.568 -8.067) 9.515 3.167 ( 4.819 4.819 -1.339) 6.945 3.244 ( -4.614 -4.614 3.537) 7.422 3.341 ( 11.511 11.511 6.416) 17.498 3.480 ( 6.443 6.443 2.318) 9.402 3.505 ( -6.296 -6.296 10.465) 13.741 3.529 ( 10.414 10.414 1.680) 14.823 3.682 ( -0.935 -0.935 -2.330) 2.679 3.800 ( -1.525 -1.525 -6.758) 7.094 3.847 ( -4.430 -4.430 3.316) 7.089 3.972 ( 2.721 2.721 -1.229) 4.039 4.047 ( -0.966 -0.966 2.755) 3.075 4.121 ( 3.166 3.166 3.926) 5.955 4.184 ( 5.620 5.620 4.465) 9.116 4.394 ( -0.936 -0.936 1.504) 2.003 4.433 ( -3.837 -3.837 4.923) 7.327 4.525 ( 2.264 2.264 -9.829) 10.337 4.585 ( -2.231 -2.231 -2.404) 3.967 4.591 ( -0.682 -0.682 -3.231) 3.372 4.691 ( 3.403 3.403 -4.586) 6.648 4.881 ( -3.705 -3.705 -3.264) 6.173 4.907 ( -2.510 -2.510 -7.043) 7.887 5.032 ( -3.720 -3.720 -8.514) 10.009 5.086 ( -2.967 -2.967 -3.546) 5.494 5.257 ( -2.423 -2.423 -2.231) 4.089 5.325 ( -7.013 -7.013 3.088) 10.387 5.356 ( 1.597 1.597 1.192) 2.554 5.448 ( -1.101 -1.101 2.541) 2.980 5.489 ( 3.059 3.059 7.671) 8.807 5.551 ( 2.206 2.206 0.026) 3.120 5.560 ( 2.920 2.920 -3.067) 5.143 5.668 ( -0.382 -0.382 -2.310) 2.372 5.800 ( 1.615 1.615 3.551) 4.222 5.823 ( -1.545 -1.545 2.334) 3.197 6.017 ( 3.769 3.769 -3.352) 6.297 6.054 ( 1.322 1.322 -1.716) 2.537 6.093 ( 7.185 7.185 -2.182) 10.393 6.176 ( -5.292 -5.292 -2.853) 8.010 6.231 ( 3.424 3.424 4.546) 6.642 6.242 ( 8.058 8.058 5.888) 12.827 6.549 ( 1.425 1.425 -3.193) 3.775 6.622 ( -0.058 -0.058 -2.696) 2.698 6.738 ( -0.512 -0.512 5.263) 5.313 6.826 ( 3.726 3.726 3.426) 6.285 6.894 ( -4.014 -4.014 -0.192) 5.680 6.977 ( -0.963 -0.963 0.084) 1.365 7.224 ( -5.035 -5.035 -2.053) 7.410 7.368 ( -1.011 -1.011 -15.664) 15.729 8.184 ( -7.797 -7.797 6.762) 12.935 8.510 ( -6.288 -6.288 3.924) 9.720 8.628 ( 0.498 0.498 29.459) 29.467 8.730 ( 3.019 3.019 -6.827) 8.052 8.817 ( 5.433 5.433 -6.614) 10.138 9.521 ( -9.398 -9.398 5.549) 14.402 9.601 ( -24.212 -24.212 6.130) 34.786 9.821 ( -6.851 -6.851 6.862) 11.873 10.041 ( 3.113 3.113 -11.943) 12.729 10.247 ( 2.331 2.331 -4.788) 5.813 10.344 ( -1.680 -1.680 -5.580) 6.064 10.393 ( 1.718 1.718 -0.212) 2.438 10.681 ( 3.488 3.488 10.856) 11.924 10.703 ( 3.989 3.989 10.499) 11.918 10.916 ( 3.027 3.027 4.202) 5.998 11.130 ( -4.275 -4.275 1.706) 6.282 11.204 ( -7.412 -7.412 -6.290) 12.224 11.520 ( -15.715 -15.715 -2.759) 22.394 11.846 ( 9.877 9.877 -14.668) 20.255 12.135 ( 1.967 1.967 -19.672) 19.867 14.048 ( -0.878 -0.878 1.886) 2.258 14.214 ( -4.742 -4.742 1.254) 6.823 14.243 ( -0.157 -0.157 -3.451) 3.458 14.354 ( -2.307 -2.307 -2.790) 4.293 14.648 ( 3.618 3.618 2.207) 5.572 14.724 ( 5.198 5.198 0.545) 7.372 14.813 ( 2.942 2.942 7.891) 8.921 14.859 ( 2.235 2.235 3.923) 5.038 14.900 ( -0.308 -0.308 1.436) 1.501 14.997 ( -1.095 -1.095 7.932) 8.082 15.390 ( 1.162 1.162 -2.714) 3.173 15.466 ( -0.321 -0.321 -7.191) 7.206 24.716 ( 0.987 0.987 0.204) 1.411 24.717 ( 0.256 0.256 1.086) 1.145 24.722 ( -0.064 -0.064 -0.034) 0.097 24.797 ( -1.155 -1.155 -0.845) 1.840 26.062 ( -0.593 -0.593 1.594) 1.801 26.183 ( -3.703 -3.703 2.292) 5.716 26.225 ( 1.177 1.177 -2.328) 2.861 26.404 ( -1.134 -1.134 -4.588) 4.860 26.779 ( 4.521 4.521 8.330) 10.501 26.824 ( 1.184 1.184 3.390) 3.781 27.096 ( 3.918 3.918 -3.395) 6.498 27.197 ( 0.937 0.937 5.408) 5.568 27.331 ( 6.256 6.256 -6.965) 11.260 27.499 ( 2.585 2.585 1.681) 4.024 27.927 ( -5.340 -5.340 1.221) 7.650 28.266 ( -13.509 -13.509 -4.312) 19.585 ======================= Grid point 66 (19/30) ======================= q-point: ( 0.43 0.29 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.839 ( 4.767 -1.522 -7.944) 9.389 1.947 ( -0.513 4.930 -5.228) 7.204 2.008 ( 10.785 12.265 -8.135) 18.246 2.145 ( 5.196 -3.393 4.572) 7.708 2.182 ( 5.678 8.544 3.150) 10.731 2.274 ( -6.977 8.612 -1.809) 11.230 2.411 ( 7.365 10.967 4.477) 13.949 2.506 ( -2.350 9.959 4.955) 11.369 2.791 ( 4.355 7.525 -0.574) 8.714 2.838 ( 2.864 1.189 4.230) 5.245 2.923 ( 5.051 6.777 -2.620) 8.849 2.979 ( 3.583 7.968 5.230) 10.183 3.040 ( -1.822 -2.620 -5.325) 6.208 3.096 ( -4.988 0.898 0.062) 5.068 3.254 ( 0.662 -5.411 2.401) 5.957 3.314 ( -6.424 -2.998 3.339) 7.836 3.442 ( 3.996 1.913 6.230) 7.644 3.542 ( -1.693 10.253 2.077) 10.597 3.659 ( -0.074 -5.412 0.672) 5.454 3.709 ( -3.372 -1.712 0.591) 3.828 3.783 ( -0.717 -9.760 -1.869) 9.963 3.814 ( -2.353 -5.161 -0.028) 5.672 4.050 ( 18.438 8.627 4.689) 20.890 4.188 ( 8.321 2.346 3.919) 9.492 4.268 ( 5.085 7.578 3.202) 9.672 4.277 ( 0.857 3.641 2.971) 4.776 4.362 ( -0.696 -1.541 5.242) 5.508 4.409 ( 1.214 -0.320 2.749) 3.022 4.502 ( -3.893 3.806 -4.126) 6.832 4.547 ( -4.817 1.366 -6.626) 8.305 4.594 ( 1.594 2.388 -8.107) 8.601 4.723 ( -8.027 -1.533 -6.919) 10.707 4.755 ( 3.110 -0.528 -0.722) 3.236 4.874 ( -6.068 -1.769 0.225) 6.324 4.968 ( 4.131 -1.249 -6.853) 8.099 5.051 ( -2.519 -4.109 -6.308) 7.938 5.161 ( -4.203 -4.366 2.643) 6.611 5.173 ( -4.299 -3.299 -1.274) 5.567 5.394 ( 0.720 2.469 -3.471) 4.320 5.420 ( -0.509 0.508 -2.986) 3.072 5.553 ( 2.442 3.911 6.607) 8.057 5.580 ( -0.228 2.954 2.244) 3.717 5.686 ( 6.292 -2.158 4.947) 8.289 5.726 ( 5.862 0.393 -6.135) 8.495 5.789 ( -1.754 -2.755 4.086) 5.231 5.870 ( 2.721 -0.105 -2.572) 3.745 5.944 ( -5.847 1.063 -2.472) 6.437 6.034 ( -6.299 0.732 -4.058) 7.529 6.153 ( 6.650 2.009 0.295) 6.953 6.260 ( -1.124 3.148 3.680) 4.972 6.315 ( 10.345 9.503 -2.824) 14.328 6.404 ( 5.694 8.547 0.493) 10.282 6.499 ( -2.992 4.190 -0.761) 5.205 6.602 ( -9.275 4.126 0.188) 10.154 6.704 ( 2.566 -0.357 -0.924) 2.751 6.778 ( -3.945 0.701 0.930) 4.113 6.933 ( 7.368 4.246 4.827) 9.779 7.021 ( 1.946 -4.607 0.184) 5.005 7.132 ( -3.407 -5.590 -0.617) 6.575 7.192 ( -11.326 6.175 -5.218) 13.915 8.207 ( 6.862 -16.259 2.251) 17.791 8.364 ( -7.655 -9.639 1.424) 12.391 8.758 ( 11.767 -12.758 24.171) 29.757 8.835 ( 6.736 -4.445 -9.545) 12.500 8.911 ( 0.272 -4.842 -14.155) 14.963 9.122 ( -21.126 -24.284 15.266) 35.624 9.416 ( 2.431 0.579 10.603) 10.894 9.604 ( -12.536 0.710 7.533) 14.643 10.145 ( 5.397 -4.410 -7.936) 10.562 10.249 ( -4.170 -4.102 -6.044) 8.410 10.336 ( 4.358 -6.231 -6.774) 10.184 10.419 ( -0.988 -5.404 -5.779) 7.973 10.736 ( 2.703 8.974 7.783) 12.183 10.780 ( 1.444 6.772 10.240) 12.362 10.951 ( -0.297 5.380 4.085) 6.761 10.999 ( -6.112 2.798 1.733) 6.942 11.126 ( 1.762 -6.445 -1.751) 6.907 11.249 ( -9.612 -8.904 0.197) 13.104 12.029 ( 7.256 8.689 -16.418) 19.943 12.132 ( -2.565 5.915 -18.077) 19.192 14.058 ( 1.837 -3.150 1.930) 4.126 14.121 ( -4.025 -4.533 1.867) 6.343 14.260 ( 1.646 -2.269 -3.325) 4.349 14.304 ( -2.426 -2.853 -3.051) 4.830 14.729 ( 4.077 3.185 3.231) 6.100 14.804 ( -2.188 2.950 4.852) 6.085 14.826 ( 3.000 5.235 2.032) 6.366 14.864 ( -0.109 4.839 4.118) 6.355 14.943 ( 2.087 -1.477 2.713) 3.728 14.975 ( -1.225 -1.590 6.083) 6.406 15.408 ( 0.887 0.558 -4.158) 4.288 15.436 ( -1.858 0.288 -5.815) 6.112 24.719 ( 0.098 0.217 0.841) 0.874 24.721 ( -0.072 0.168 0.389) 0.430 24.742 ( 1.364 0.478 -0.150) 1.454 24.771 ( -1.372 -0.314 -0.470) 1.484 26.072 ( 1.416 -2.484 1.932) 3.450 26.116 ( -2.776 -3.580 2.221) 5.045 26.274 ( 3.312 -2.020 -3.532) 5.246 26.349 ( -3.643 -2.974 -4.566) 6.554 26.844 ( 1.724 5.053 7.122) 8.901 26.852 ( 0.845 4.606 6.953) 8.383 27.161 ( 2.223 3.362 0.753) 4.100 27.192 ( -0.929 2.877 3.924) 4.954 27.484 ( 7.220 1.391 -3.880) 8.314 27.562 ( 1.264 -1.632 1.153) 2.364 27.846 ( 0.026 -1.856 -5.439) 5.747 27.991 ( -12.077 -7.300 -5.100) 15.005 ======================= Grid point 73 (20/30) ======================= q-point: ( 0.43 0.43 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.859 ( 3.905 3.905 -2.493) 6.059 1.967 ( -2.592 -2.592 0.007) 3.666 2.034 ( -1.008 -1.008 8.521) 8.639 2.138 ( -6.744 -6.744 10.325) 14.056 2.383 ( 17.662 17.662 -12.241) 27.816 2.526 ( 8.809 8.809 0.202) 12.459 2.675 ( 9.126 9.126 -10.308) 16.517 2.690 ( 4.916 4.916 0.155) 6.954 2.857 ( 1.852 1.852 0.831) 2.748 2.894 ( -0.037 -0.037 10.796) 10.796 2.927 ( -4.718 -4.718 17.417) 18.651 2.956 ( -0.488 -0.488 -6.607) 6.643 3.086 ( 3.524 3.524 -6.464) 8.162 3.126 ( -0.800 -0.800 1.544) 1.914 3.146 ( -3.354 -3.354 0.163) 4.745 3.276 ( -8.025 -8.025 -0.236) 11.352 3.400 ( 2.353 2.353 5.257) 6.221 3.520 ( -6.809 -6.809 2.963) 10.075 3.614 ( 2.009 2.009 1.661) 3.292 3.677 ( -2.230 -2.230 1.452) 3.472 3.717 ( 0.446 0.446 2.482) 2.561 3.743 ( -1.934 -1.934 0.987) 2.908 4.247 ( 7.962 7.962 0.101) 11.261 4.301 ( 0.649 0.649 4.129) 4.229 4.343 ( 0.794 0.794 7.077) 7.165 4.344 ( 10.210 10.210 3.351) 14.823 4.429 ( -1.976 -1.976 1.234) 3.055 4.443 ( 5.650 5.650 -2.179) 8.282 4.548 ( -1.644 -1.644 -7.400) 7.757 4.551 ( -3.121 -3.121 1.693) 4.727 4.620 ( 3.309 3.309 -4.249) 6.321 4.661 ( -0.545 -0.545 -3.155) 3.247 4.712 ( 1.369 1.369 0.829) 2.106 4.857 ( -7.736 -7.736 2.771) 11.286 4.953 ( -0.545 -0.545 0.543) 0.943 4.980 ( -1.535 -1.535 -2.436) 3.263 5.050 ( 1.228 1.228 -9.199) 9.361 5.134 ( -3.974 -3.974 -9.200) 10.781 5.397 ( -0.693 -0.693 -9.502) 9.553 5.406 ( -1.134 -1.134 -9.299) 9.436 5.649 ( 3.781 3.781 6.754) 8.615 5.681 ( 4.090 4.090 1.513) 5.979 5.711 ( 1.353 1.353 3.852) 4.301 5.712 ( 4.135 4.135 3.116) 6.626 5.797 ( -0.394 -0.394 1.449) 1.552 5.838 ( -2.892 -2.892 -2.412) 4.748 5.933 ( -1.568 -1.568 -3.158) 3.858 5.972 ( -3.876 -3.876 -3.776) 6.656 6.232 ( 4.739 4.739 2.481) 7.147 6.294 ( -0.286 -0.286 4.464) 4.482 6.507 ( 7.196 7.196 -2.180) 10.408 6.546 ( 5.242 5.242 -1.802) 7.629 6.578 ( 0.042 0.042 -1.126) 1.128 6.655 ( -2.106 -2.106 1.117) 3.181 6.658 ( 1.118 1.118 -2.380) 2.857 6.734 ( -3.538 -3.538 -2.218) 5.473 6.970 ( 0.615 0.615 0.517) 1.011 7.022 ( -3.883 -3.883 0.383) 5.504 7.104 ( 11.456 11.456 -0.790) 16.220 7.301 ( -1.377 -1.377 -16.029) 16.147 7.906 ( -4.465 -4.465 11.409) 13.039 8.090 ( -15.590 -15.590 -0.031) 22.047 8.642 ( 0.215 0.215 30.514) 30.515 8.750 ( -10.972 -10.972 28.592) 32.531 8.799 ( 0.353 0.353 -14.060) 14.069 8.834 ( -2.855 -2.855 -15.899) 16.404 9.486 ( 5.688 5.688 11.150) 13.749 9.595 ( -3.238 -3.238 10.953) 11.872 10.106 ( 1.096 1.096 -8.696) 8.833 10.162 ( -3.763 -3.763 -6.216) 8.182 10.240 ( -1.631 -1.631 -12.093) 12.311 10.293 ( -5.729 -5.729 -11.420) 14.002 10.862 ( 2.758 2.758 5.660) 6.874 10.872 ( 2.013 2.013 7.517) 8.038 11.005 ( -1.259 -1.259 -0.429) 1.832 11.009 ( -1.680 -1.680 -1.512) 2.816 11.060 ( 2.484 2.484 9.184) 9.833 11.115 ( -3.377 -3.377 6.793) 8.303 12.172 ( 4.660 4.660 -16.688) 17.942 12.209 ( 1.115 1.115 -17.248) 17.320 14.021 ( -0.366 -0.366 2.130) 2.192 14.045 ( -2.614 -2.614 2.181) 4.292 14.234 ( -0.147 -0.147 -3.365) 3.372 14.253 ( -1.845 -1.845 -3.229) 4.152 14.800 ( 3.462 3.462 5.194) 7.138 14.849 ( 0.267 0.267 8.930) 8.938 14.894 ( 0.146 0.146 1.883) 1.895 14.927 ( 3.413 3.413 0.173) 4.830 14.935 ( -2.197 -2.197 5.394) 6.225 14.952 ( 1.134 1.134 0.695) 1.748 15.408 ( -0.067 -0.067 -5.210) 5.211 15.420 ( -1.193 -1.193 -6.008) 6.241 24.723 ( 0.111 0.111 0.778) 0.794 24.723 ( 0.052 0.052 0.607) 0.612 24.753 ( 0.527 0.527 -0.177) 0.766 24.763 ( -0.441 -0.441 -0.284) 0.686 26.044 ( -0.241 -0.241 1.990) 2.019 26.060 ( -1.780 -1.780 2.117) 3.289 26.254 ( 0.306 0.306 -3.781) 3.805 26.286 ( -2.642 -2.642 -4.256) 5.663 26.923 ( 2.404 2.404 7.773) 8.484 26.929 ( 1.960 1.960 8.595) 9.031 27.211 ( 1.467 1.467 5.601) 5.973 27.224 ( 0.300 0.300 7.366) 7.378 27.537 ( 3.039 3.039 -7.198) 8.384 27.562 ( 0.705 0.705 -4.512) 4.621 27.798 ( -1.462 -1.462 -6.580) 6.897 27.844 ( -5.890 -5.890 -5.763) 10.129 ======================= Grid point 98 (21/30) ======================= q-point: ( 0.00 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.198 ( -0.000 0.000 23.872) 23.872 1.198 ( 0.000 0.000 23.872) 23.872 1.503 ( 0.000 0.000 -7.424) 7.424 1.503 ( 0.000 0.000 -7.424) 7.424 1.903 ( 0.000 0.000 39.492) 39.492 2.106 ( 0.000 0.000 2.721) 2.721 2.106 ( 0.000 0.000 2.721) 2.721 2.177 ( 0.000 0.000 -1.774) 1.774 2.177 ( -0.000 0.000 -1.774) 1.774 2.445 ( 0.000 0.000 -17.899) 17.899 2.508 ( 0.000 0.000 -0.920) 0.920 2.508 ( 0.000 0.000 -0.920) 0.920 2.605 ( 0.000 0.000 -8.678) 8.678 2.605 ( 0.000 0.000 -8.678) 8.678 2.741 ( -0.000 0.000 1.168) 1.168 2.762 ( 0.000 0.000 -1.079) 1.079 2.933 ( 0.000 0.000 14.466) 14.466 3.150 ( 0.000 0.000 -1.282) 1.282 3.651 ( -0.000 -0.000 -3.625) 3.625 3.825 ( -0.000 0.000 7.975) 7.975 3.882 ( 0.000 0.000 2.808) 2.808 3.882 ( -0.000 0.000 2.808) 2.808 3.897 ( -0.000 -0.000 -22.823) 22.823 3.919 ( 0.000 0.000 -1.052) 1.052 3.919 ( -0.000 -0.000 -1.052) 1.052 3.976 ( 0.000 0.000 -7.773) 7.773 4.637 ( 0.000 0.000 4.894) 4.894 4.637 ( 0.000 0.000 4.894) 4.894 4.728 ( -0.000 0.000 -0.203) 0.203 4.746 ( 0.000 0.000 -5.924) 5.924 4.746 ( 0.000 0.000 -5.924) 5.924 4.757 ( -0.000 -0.000 -3.070) 3.070 5.039 ( 0.000 0.000 7.556) 7.556 5.039 ( 0.000 0.000 7.556) 7.556 5.186 ( 0.000 0.000 0.842) 0.842 5.188 ( -0.000 0.000 -7.817) 7.817 5.188 ( 0.000 0.000 -7.817) 7.817 5.229 ( 0.000 0.000 -3.892) 3.892 5.244 ( -0.000 -0.000 7.469) 7.469 5.372 ( 0.000 0.000 -5.894) 5.894 5.374 ( -0.000 0.000 6.211) 6.211 5.374 ( 0.000 0.000 6.211) 6.211 5.515 ( -0.000 0.000 -8.102) 8.102 5.515 ( 0.000 0.000 -8.102) 8.102 5.814 ( 0.000 0.000 5.908) 5.908 5.875 ( 0.000 0.000 3.623) 3.623 5.875 ( 0.000 0.000 3.623) 3.623 5.917 ( 0.000 0.000 -0.897) 0.897 5.917 ( -0.000 -0.000 -0.897) 0.897 5.956 ( 0.000 0.000 -9.185) 9.185 6.437 ( 0.000 0.000 13.963) 13.963 6.579 ( 0.000 0.000 5.383) 5.383 6.579 ( 0.000 0.000 5.383) 5.383 6.659 ( 0.000 0.000 -10.487) 10.487 6.674 ( 0.000 0.000 -4.560) 4.560 6.674 ( 0.000 0.000 -4.560) 4.560 6.776 ( 0.000 0.000 10.307) 10.307 6.952 ( -0.000 -0.000 -8.427) 8.427 7.614 ( 0.000 0.000 7.013) 7.013 7.622 ( -0.000 -0.000 5.749) 5.749 8.509 ( -0.000 0.000 2.374) 2.374 8.509 ( -0.000 -0.000 2.374) 2.374 8.555 ( 0.000 0.000 -2.383) 2.383 8.555 ( 0.000 0.000 -2.383) 2.383 8.908 ( -0.000 -0.000 8.566) 8.566 9.109 ( 0.000 0.000 -12.135) 12.135 10.057 ( 0.000 -0.000 1.870) 1.870 10.093 ( 0.000 -0.000 -1.819) 1.819 10.469 ( 0.000 -0.000 9.506) 9.506 10.469 ( 0.000 0.000 9.506) 9.506 10.548 ( 0.000 0.000 13.557) 13.557 10.649 ( 0.000 0.000 9.879) 9.879 10.660 ( 0.000 0.000 -10.435) 10.435 10.660 ( 0.000 0.000 -10.435) 10.435 10.820 ( 0.000 0.000 -14.533) 14.533 10.847 ( 0.000 0.000 -10.863) 10.863 11.220 ( 0.000 0.000 9.811) 9.811 11.435 ( 0.000 0.000 -12.097) 12.097 12.610 ( 0.000 0.000 9.773) 9.773 12.777 ( -0.000 -0.000 -7.849) 7.849 14.127 ( 0.000 0.000 5.810) 5.810 14.127 ( 0.000 -0.000 5.810) 5.810 14.245 ( 0.000 0.000 -6.640) 6.640 14.245 ( 0.000 -0.000 -6.640) 6.640 14.512 ( 0.000 0.000 2.171) 2.171 14.512 ( 0.000 0.000 2.171) 2.171 14.541 ( 0.000 0.000 -0.698) 0.698 14.541 ( 0.000 0.000 -0.698) 0.698 15.001 ( 0.000 -0.000 11.851) 11.851 15.219 ( -0.000 -0.000 -10.823) 10.823 15.286 ( 0.000 0.000 1.992) 1.992 15.324 ( 0.000 0.000 -1.965) 1.965 24.686 ( 0.000 0.000 1.710) 1.710 24.718 ( -0.000 -0.000 -1.639) 1.639 24.765 ( 0.000 0.000 3.200) 3.200 24.826 ( 0.000 0.000 -3.121) 3.121 26.097 ( 0.000 0.000 3.659) 3.659 26.097 ( 0.000 0.000 3.659) 3.659 26.177 ( -0.000 0.000 -4.931) 4.931 26.177 ( 0.000 0.000 -4.931) 4.931 26.686 ( 0.000 0.000 7.738) 7.738 26.686 ( 0.000 0.000 7.738) 7.738 26.820 ( 0.000 0.000 -6.481) 6.481 26.820 ( -0.000 -0.000 -6.481) 6.481 27.170 ( 0.000 0.000 2.297) 2.297 27.214 ( 0.000 0.000 -2.244) 2.244 29.115 ( 0.000 0.000 0.103) 0.103 29.117 ( 0.000 0.000 -0.134) 0.134 ======================= Grid point 99 (22/30) ======================= q-point: ( 0.14 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.275 ( 7.705 0.000 22.442) 23.728 1.323 ( 11.225 0.000 20.578) 23.440 1.582 ( 6.511 0.000 -8.464) 10.679 1.612 ( 9.206 0.000 -9.148) 12.978 1.852 ( -0.227 0.000 20.041) 20.042 2.043 ( -4.893 0.000 -4.398) 6.579 2.152 ( 2.834 0.000 5.942) 6.583 2.320 ( 11.142 0.000 -5.359) 12.364 2.404 ( 4.292 0.000 -4.116) 5.947 2.411 ( 16.290 0.000 1.545) 16.363 2.520 ( -1.777 0.000 -2.322) 2.924 2.536 ( 1.554 0.000 -2.261) 2.744 2.719 ( 10.693 0.000 -0.773) 10.721 2.765 ( 7.659 0.000 -1.855) 7.881 2.826 ( 4.635 0.000 7.342) 8.683 2.831 ( 8.374 0.000 2.015) 8.613 3.065 ( 14.815 0.000 1.685) 14.910 3.234 ( 7.668 0.000 -9.002) 11.825 3.571 ( -3.209 0.000 1.115) 3.397 3.706 ( -8.130 0.000 -8.145) 11.508 3.842 ( 1.105 0.000 2.495) 2.729 3.888 ( -0.881 0.000 -1.190) 1.481 3.912 ( 2.806 0.000 4.848) 5.602 4.007 ( 7.131 0.000 -3.230) 7.829 4.035 ( 5.168 0.000 -3.296) 6.130 4.103 ( 8.339 0.000 -7.794) 11.414 4.451 ( -11.228 0.000 0.749) 11.252 4.507 ( -8.885 0.000 -3.332) 9.489 4.599 ( -7.072 0.000 3.091) 7.718 4.658 ( -5.384 0.000 -1.462) 5.579 4.823 ( 0.570 0.000 -0.212) 0.609 4.858 ( 0.695 0.000 -2.457) 2.553 5.001 ( -2.349 0.000 7.466) 7.827 5.037 ( -0.720 0.000 2.560) 2.660 5.098 ( -5.417 0.000 1.879) 5.734 5.165 ( -0.987 0.000 -6.734) 6.806 5.181 ( -0.355 0.000 1.033) 1.093 5.254 ( -1.026 0.000 -3.086) 3.253 5.286 ( -2.717 0.000 -5.192) 5.860 5.288 ( -0.269 0.000 -3.656) 3.665 5.457 ( 5.485 0.000 5.550) 7.803 5.487 ( 8.198 0.000 0.442) 8.210 5.599 ( 12.111 0.000 -2.356) 12.338 5.660 ( 10.475 0.000 -7.094) 12.651 5.824 ( -4.103 0.000 4.023) 5.746 5.862 ( -3.394 0.000 1.078) 3.562 5.873 ( 2.236 0.000 5.629) 6.057 5.896 ( 1.880 0.000 3.279) 3.780 5.964 ( 4.489 0.000 -2.620) 5.198 5.999 ( 2.055 0.000 -7.109) 7.400 6.326 ( -9.086 0.000 6.786) 11.340 6.443 ( -12.340 0.000 -5.429) 13.482 6.552 ( -2.472 0.000 5.296) 5.844 6.635 ( 2.521 0.000 5.118) 5.705 6.651 ( 1.534 0.000 0.084) 1.536 6.808 ( 0.529 0.000 7.966) 7.983 6.815 ( 6.213 0.000 -8.793) 10.767 6.946 ( -2.016 0.000 -6.431) 6.740 7.439 ( -13.201 0.000 4.624) 13.987 7.474 ( -10.199 0.000 1.557) 10.317 8.564 ( 3.782 0.000 4.010) 5.512 8.597 ( 5.461 0.000 1.035) 5.558 8.670 ( 10.239 0.000 1.172) 10.306 8.688 ( 12.385 0.000 -1.716) 12.504 8.910 ( -0.126 0.000 13.567) 13.567 9.198 ( 6.601 0.000 -15.819) 17.141 10.079 ( 2.402 0.000 0.605) 2.477 10.081 ( -0.508 0.000 0.530) 0.734 10.293 ( -12.090 0.000 9.067) 15.112 10.382 ( -5.653 0.000 2.605) 6.225 10.495 ( -3.803 0.000 -0.114) 3.804 10.550 ( -5.888 0.000 -5.379) 7.975 10.682 ( 1.447 0.000 7.238) 7.381 10.749 ( 6.425 0.000 10.979) 12.720 10.896 ( 2.361 0.000 -11.802) 12.036 10.975 ( 5.844 0.000 -10.204) 11.759 11.197 ( -0.735 0.000 3.970) 4.037 11.378 ( -5.423 0.000 -11.852) 13.034 12.268 ( -24.536 0.000 8.914) 26.105 12.440 ( -26.705 0.000 -8.495) 28.024 14.152 ( 1.196 0.000 3.991) 4.166 14.202 ( 2.057 0.000 0.284) 2.076 14.294 ( 4.371 0.000 -2.483) 5.028 14.328 ( 3.224 0.000 -4.416) 5.468 14.533 ( 2.136 0.000 1.794) 2.789 14.553 ( 1.536 0.000 0.158) 1.544 14.582 ( 6.954 0.000 4.353) 8.204 14.661 ( 10.540 0.000 -3.797) 11.203 15.004 ( 0.260 0.000 11.528) 11.531 15.214 ( -0.462 0.000 -10.301) 10.312 15.293 ( -2.737 0.000 1.351) 3.052 15.299 ( 0.980 0.000 0.302) 1.025 24.687 ( 0.257 0.000 1.439) 1.462 24.715 ( -0.233 0.000 -1.409) 1.429 24.760 ( -0.443 0.000 2.934) 2.967 24.816 ( -0.913 0.000 -2.865) 3.007 26.131 ( 2.211 0.000 2.379) 3.248 26.148 ( 3.605 0.000 2.726) 4.519 26.218 ( 4.030 0.000 -2.792) 4.903 26.261 ( 5.985 0.000 -5.333) 8.016 26.712 ( 2.359 0.000 7.987) 8.329 26.729 ( 4.252 0.000 3.421) 5.458 26.817 ( -0.147 0.000 -4.915) 4.917 26.857 ( 3.325 0.000 -7.072) 7.815 27.202 ( 3.349 0.000 3.064) 4.539 27.258 ( 4.517 0.000 -2.884) 5.359 28.834 ( -22.861 0.000 8.258) 24.307 28.931 ( -16.628 0.000 -3.187) 16.931 ======================= Grid point 100 (23/30) ======================= q-point: ( 0.29 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.506 ( 13.342 0.000 12.985) 18.618 1.606 ( 14.722 0.000 12.820) 19.522 1.728 ( 7.093 0.000 -8.280) 10.903 1.771 ( 5.219 0.000 -5.230) 7.388 1.973 ( 10.948 0.000 5.408) 12.211 1.987 ( 0.143 0.000 -1.992) 1.997 2.229 ( 3.821 0.000 8.314) 9.150 2.421 ( -1.950 0.000 -7.817) 8.056 2.494 ( 1.376 0.000 0.044) 1.377 2.522 ( 0.435 0.000 -5.964) 5.980 2.598 ( 6.735 0.000 -0.043) 6.735 2.689 ( 6.393 0.000 -6.220) 8.920 2.863 ( 6.646 0.000 -0.585) 6.672 2.892 ( 5.112 0.000 -3.180) 6.021 2.993 ( 9.480 0.000 10.204) 13.928 3.085 ( 10.880 0.000 3.218) 11.346 3.413 ( 12.218 0.000 -0.875) 12.250 3.417 ( 16.356 0.000 1.705) 16.445 3.608 ( -0.918 0.000 -0.697) 1.152 3.652 ( 10.061 0.000 -4.590) 11.059 3.817 ( -4.182 0.000 2.398) 4.821 3.893 ( 1.530 0.000 -4.063) 4.341 4.037 ( 9.058 0.000 1.112) 9.126 4.089 ( 2.047 0.000 -6.491) 6.806 4.198 ( 8.474 0.000 2.170) 8.748 4.208 ( -1.839 0.000 4.198) 4.583 4.295 ( -1.253 0.000 -3.983) 4.175 4.351 ( -8.991 0.000 -7.192) 11.514 4.449 ( -3.062 0.000 4.556) 5.490 4.503 ( -7.461 0.000 0.261) 7.466 4.730 ( -8.665 0.000 -2.259) 8.954 4.755 ( -10.890 0.000 -3.876) 11.559 4.967 ( -1.094 0.000 5.686) 5.790 5.020 ( -0.151 0.000 -0.057) 0.162 5.028 ( -0.448 0.000 6.893) 6.908 5.145 ( -1.049 0.000 -3.961) 4.098 5.209 ( 2.483 0.000 0.531) 2.539 5.246 ( 1.628 0.000 -2.283) 2.804 5.277 ( 1.850 0.000 -2.249) 2.912 5.286 ( 2.368 0.000 -5.755) 6.223 5.623 ( 5.318 0.000 5.083) 7.357 5.657 ( 3.660 0.000 0.479) 3.691 5.699 ( -1.358 0.000 3.167) 3.446 5.753 ( -0.831 0.000 -1.701) 1.893 5.812 ( -0.368 0.000 3.281) 3.301 5.848 ( 1.359 0.000 0.496) 1.447 5.875 ( 1.703 0.000 3.270) 3.687 5.947 ( -1.360 0.000 0.170) 1.370 6.050 ( 7.716 0.000 -1.146) 7.800 6.070 ( 4.570 0.000 -2.451) 5.186 6.171 ( -5.176 0.000 -1.468) 5.380 6.210 ( -7.373 0.000 -4.239) 8.504 6.491 ( -3.068 0.000 4.824) 5.717 6.580 ( -3.860 0.000 -4.193) 5.699 6.741 ( -5.468 0.000 6.797) 8.723 6.811 ( 8.008 0.000 5.110) 9.499 6.823 ( -7.473 0.000 -1.823) 7.692 6.950 ( 5.523 0.000 -8.703) 10.307 7.215 ( -7.663 0.000 4.291) 8.783 7.301 ( -6.340 0.000 -4.209) 7.610 8.651 ( 0.756 0.000 3.019) 3.112 8.659 ( 5.831 0.000 1.005) 5.917 8.868 ( -3.291 0.000 17.440) 17.748 8.986 ( 18.305 0.000 5.528) 19.121 9.011 ( 16.571 0.000 -2.772) 16.802 9.269 ( -0.143 0.000 -18.666) 18.667 10.055 ( -11.264 0.000 8.665) 14.211 10.125 ( 4.982 0.000 3.067) 5.851 10.173 ( 7.014 0.000 -0.183) 7.017 10.246 ( -8.261 0.000 -8.922) 12.159 10.446 ( 0.254 0.000 0.899) 0.934 10.464 ( -2.102 0.000 -0.469) 2.154 10.680 ( -1.699 0.000 10.376) 10.515 10.823 ( -8.506 0.000 -0.771) 8.541 10.870 ( 3.960 0.000 11.132) 11.816 10.940 ( -9.722 0.000 1.324) 9.811 11.236 ( -6.795 0.000 -8.965) 11.249 11.277 ( 7.734 0.000 -13.206) 15.304 11.838 ( -15.287 0.000 -4.490) 15.933 11.874 ( -25.564 0.000 -5.740) 26.201 14.183 ( 1.948 0.000 2.292) 3.008 14.226 ( 1.188 0.000 -2.404) 2.682 14.334 ( -0.266 0.000 -1.514) 1.537 14.339 ( -1.265 0.000 -1.759) 2.167 14.603 ( 4.577 0.000 1.200) 4.732 14.606 ( 3.743 0.000 1.084) 3.897 14.738 ( 5.660 0.000 6.519) 8.633 14.838 ( 4.179 0.000 -3.738) 5.607 15.021 ( 2.130 0.000 10.199) 10.419 15.209 ( 0.401 0.000 -9.135) 9.143 15.228 ( -3.245 0.000 6.245) 7.038 15.312 ( -0.065 0.000 -2.990) 2.991 24.700 ( 0.972 0.000 0.652) 1.170 24.713 ( 0.136 0.000 -0.698) 0.712 24.748 ( -0.676 0.000 2.229) 2.329 24.790 ( -1.468 0.000 -2.177) 2.626 26.184 ( 2.933 0.000 2.027) 3.565 26.218 ( 3.385 0.000 -0.795) 3.477 26.305 ( 3.162 0.000 0.511) 3.203 26.331 ( 0.591 0.000 -1.078) 1.230 26.766 ( 2.451 0.000 7.399) 7.794 26.820 ( 0.415 0.000 0.318) 0.523 26.837 ( 5.222 0.000 -4.216) 6.712 26.931 ( 2.939 0.000 -7.930) 8.457 27.328 ( 9.176 0.000 4.289) 10.129 27.410 ( 10.377 0.000 -4.247) 11.213 28.338 ( -23.199 0.000 12.193) 26.208 28.512 ( -22.323 0.000 -6.816) 23.341 ======================= Grid point 101 (24/30) ======================= q-point: ( 0.43 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.751 ( 9.015 0.000 4.415) 10.038 1.837 ( 5.330 0.000 0.513) 5.354 1.841 ( 0.453 0.000 -1.036) 1.131 1.848 ( 3.613 0.000 -4.252) 5.580 2.078 ( 9.500 0.000 5.456) 10.955 2.180 ( 7.440 0.000 -1.696) 7.631 2.264 ( -1.001 0.000 4.175) 4.293 2.296 ( -9.371 0.000 0.838) 9.409 2.530 ( 2.723 0.000 0.107) 2.726 2.572 ( 4.874 0.000 -5.615) 7.435 2.610 ( -3.838 0.000 -1.543) 4.137 2.692 ( -5.058 0.000 -8.851) 10.194 2.998 ( 7.127 0.000 0.369) 7.137 3.056 ( 9.865 0.000 -4.525) 10.853 3.141 ( -4.231 0.000 2.360) 4.845 3.150 ( 2.866 0.000 3.391) 4.440 3.617 ( 2.611 0.000 9.022) 9.392 3.682 ( 1.109 0.000 10.047) 10.108 3.755 ( 6.138 0.000 2.079) 6.480 3.760 ( 16.662 0.000 -0.234) 16.664 3.843 ( 6.902 0.000 -11.335) 13.271 3.931 ( 0.873 0.000 -12.539) 12.569 3.981 ( -11.989 0.000 2.223) 12.194 4.056 ( -7.895 0.000 -4.763) 9.220 4.224 ( 2.577 0.000 -1.294) 2.884 4.265 ( 6.855 0.000 -2.571) 7.321 4.349 ( 2.913 0.000 2.339) 3.736 4.366 ( 5.113 0.000 1.021) 5.214 4.394 ( -2.901 0.000 4.487) 5.343 4.447 ( -1.826 0.000 -1.202) 2.186 4.488 ( -9.186 0.000 1.257) 9.272 4.544 ( -8.335 0.000 -3.954) 9.225 4.976 ( 1.959 0.000 5.346) 5.694 5.021 ( -1.428 0.000 5.869) 6.040 5.044 ( 2.528 0.000 -1.583) 2.983 5.107 ( -2.802 0.000 -2.656) 3.861 5.291 ( 5.851 0.000 1.059) 5.947 5.317 ( 4.544 0.000 -1.276) 4.720 5.365 ( 3.843 0.000 2.559) 4.617 5.367 ( 3.485 0.000 1.349) 3.736 5.535 ( -3.683 0.000 0.908) 3.793 5.558 ( -4.288 0.000 -2.235) 4.835 5.654 ( -8.490 0.000 2.034) 8.730 5.661 ( -9.779 0.000 1.443) 9.885 5.883 ( 6.381 0.000 5.664) 8.532 5.926 ( 6.116 0.000 0.228) 6.120 5.944 ( 1.061 0.000 -2.232) 2.471 5.986 ( 5.562 0.000 -3.869) 6.775 6.044 ( 0.752 0.000 -1.131) 1.358 6.066 ( -3.444 0.000 -3.130) 4.654 6.154 ( -2.464 0.000 -0.430) 2.501 6.165 ( -5.687 0.000 -2.194) 6.096 6.512 ( 6.761 0.000 1.871) 7.015 6.524 ( 1.641 0.000 0.065) 1.643 6.623 ( -5.579 0.000 5.019) 7.505 6.670 ( -7.290 0.000 0.329) 7.298 6.971 ( 6.934 0.000 3.039) 7.571 7.065 ( 5.597 0.000 -6.625) 8.673 7.094 ( -5.235 0.000 3.803) 6.470 7.182 ( -5.680 0.000 -5.360) 7.810 8.677 ( 2.542 0.000 9.132) 9.479 8.764 ( -5.498 0.000 16.151) 17.061 8.819 ( 9.749 0.000 -6.240) 11.575 9.038 ( -10.109 0.000 -12.298) 15.919 9.404 ( 20.693 0.000 5.230) 21.344 9.515 ( 21.142 0.000 -6.392) 22.088 9.788 ( -15.722 0.000 7.126) 17.262 9.935 ( -18.066 0.000 -8.028) 19.769 10.337 ( 10.036 0.000 3.878) 10.759 10.368 ( 11.704 0.000 1.602) 11.813 10.474 ( -1.093 0.000 1.914) 2.204 10.479 ( 3.742 0.000 2.178) 4.330 10.618 ( -10.009 0.000 2.789) 10.391 10.653 ( 2.416 0.000 -0.064) 2.417 10.663 ( -14.312 0.000 8.453) 16.621 10.813 ( -9.181 0.000 -2.897) 9.627 11.220 ( 6.281 0.000 3.894) 7.390 11.446 ( -15.585 0.000 1.797) 15.688 11.447 ( 8.203 0.000 -17.315) 19.159 11.613 ( -8.322 0.000 -15.641) 17.718 14.233 ( 2.901 0.000 0.888) 3.034 14.261 ( 2.098 0.000 -2.274) 3.094 14.295 ( -2.811 0.000 -0.386) 2.838 14.306 ( -2.058 0.000 -1.877) 2.786 14.698 ( 4.714 0.000 2.536) 5.353 14.713 ( 5.779 0.000 0.886) 5.846 14.774 ( -1.825 0.000 4.664) 5.009 14.822 ( -4.169 0.000 -0.002) 4.169 15.094 ( 3.903 0.000 7.736) 8.665 15.165 ( -3.052 0.000 7.932) 8.499 15.241 ( 2.480 0.000 -7.234) 7.648 15.291 ( -1.946 0.000 -5.365) 5.707 24.720 ( 0.535 0.000 0.263) 0.597 24.725 ( 1.461 0.000 -0.286) 1.489 24.733 ( -0.712 0.000 1.282) 1.466 24.758 ( -1.635 0.000 -1.257) 2.062 26.248 ( 3.182 0.000 2.044) 3.781 26.286 ( 2.937 0.000 -1.609) 3.349 26.308 ( -2.341 0.000 1.456) 2.757 26.328 ( -0.812 0.000 -0.731) 1.093 26.807 ( 1.502 0.000 6.417) 6.590 26.825 ( -0.207 0.000 5.295) 5.299 26.924 ( 3.066 0.000 -6.792) 7.452 26.959 ( -0.240 0.000 -7.515) 7.518 27.572 ( 14.195 0.000 5.910) 15.376 27.684 ( 16.048 0.000 -5.727) 17.039 27.908 ( -18.545 0.000 9.267) 20.731 28.063 ( -20.514 0.000 -7.111) 21.712 ======================= Grid point 106 (25/30) ======================= q-point: ( 0.14 0.14 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.287 ( 4.106 4.106 20.206) 21.024 1.443 ( 8.583 8.583 11.795) 16.925 1.637 ( 5.448 5.448 -6.720) 10.223 1.708 ( 8.108 8.108 -7.795) 13.864 1.848 ( 1.476 1.476 16.018) 16.153 2.051 ( -2.018 -2.018 -6.863) 7.432 2.209 ( 4.895 4.895 1.728) 7.135 2.322 ( 4.949 4.949 -8.752) 11.206 2.387 ( 3.838 3.838 3.617) 6.523 2.523 ( 6.809 6.809 -7.922) 12.470 2.663 ( 5.298 5.298 -0.943) 7.552 2.673 ( 3.866 3.866 -1.608) 5.699 2.777 ( 16.457 16.457 16.109) 28.305 2.855 ( 4.472 4.472 10.793) 12.510 2.938 ( 7.430 7.430 -0.332) 10.512 2.958 ( 9.896 9.896 -0.702) 14.012 3.136 ( 10.745 10.745 -4.688) 15.903 3.259 ( 2.550 2.550 -12.957) 13.449 3.559 ( 1.135 1.135 2.533) 2.999 3.654 ( -3.730 -3.730 -5.634) 7.718 3.839 ( -2.603 -2.603 4.689) 5.961 3.907 ( 4.283 4.283 6.093) 8.591 3.962 ( 0.352 0.352 -5.957) 5.977 4.021 ( 2.693 2.693 -5.212) 6.455 4.066 ( 4.864 4.864 1.077) 6.963 4.145 ( 2.251 2.251 -2.429) 4.004 4.355 ( -5.879 -5.879 -1.892) 8.526 4.421 ( -5.747 -5.747 -5.857) 10.018 4.607 ( -2.231 -2.231 1.521) 3.502 4.637 ( -2.965 -2.965 -0.541) 4.228 4.782 ( -3.037 -3.037 2.729) 5.088 4.797 ( -4.523 -4.523 4.179) 7.641 4.954 ( -3.071 -3.071 -1.795) 4.700 4.980 ( -3.472 -3.472 1.851) 5.248 5.103 ( -5.485 -5.485 -7.189) 10.576 5.106 ( -2.883 -2.883 -3.492) 5.369 5.210 ( 3.641 3.641 1.965) 5.511 5.259 ( 1.187 1.187 -3.137) 3.558 5.347 ( 3.113 3.113 3.031) 5.345 5.381 ( 0.963 0.963 1.089) 1.744 5.424 ( 3.149 3.149 -2.483) 5.099 5.462 ( 1.788 1.788 -4.401) 5.075 5.693 ( 6.408 6.408 4.470) 10.105 5.751 ( 4.884 4.884 -1.739) 7.123 5.801 ( -1.802 -1.802 3.454) 4.292 5.841 ( -0.650 -0.650 -0.059) 0.922 5.896 ( 2.006 2.006 3.187) 4.266 5.925 ( 1.018 1.018 -0.070) 1.442 5.976 ( 2.868 2.868 -0.628) 4.104 6.034 ( 2.405 2.405 -5.406) 6.387 6.267 ( -6.039 -6.039 5.662) 10.246 6.367 ( -6.832 -6.832 -4.663) 10.728 6.510 ( -1.488 -1.488 3.584) 4.157 6.579 ( -1.323 -1.323 -1.745) 2.558 6.719 ( 3.955 3.955 5.815) 8.068 6.835 ( 1.258 1.258 7.465) 7.674 6.866 ( 3.656 3.656 -7.651) 9.234 6.959 ( -0.267 -0.267 -5.496) 5.509 7.377 ( -6.407 -6.407 2.202) 9.325 7.402 ( -6.442 -6.442 0.143) 9.111 8.502 ( -2.596 -2.596 1.822) 4.098 8.534 ( 0.833 0.833 -1.583) 1.973 8.680 ( 2.919 2.919 5.320) 6.734 8.753 ( 0.002 0.002 -1.619) 1.619 8.997 ( 6.199 6.199 18.798) 20.742 9.330 ( 9.166 9.166 -16.840) 21.251 10.069 ( -1.156 -1.156 1.274) 2.073 10.086 ( 0.572 0.572 -0.455) 0.929 10.217 ( -8.731 -8.731 7.990) 14.707 10.311 ( -4.793 -4.793 2.495) 7.222 10.392 ( -9.778 -9.778 -4.494) 14.541 10.412 ( -3.855 -3.855 -1.693) 5.709 10.745 ( 3.709 3.709 9.339) 10.711 10.779 ( 4.535 4.535 10.805) 12.565 10.979 ( 1.421 1.421 -0.314) 2.035 11.109 ( 8.332 8.332 -14.430) 18.629 11.192 ( 0.910 0.910 -1.579) 2.037 11.327 ( -4.505 -4.505 -11.527) 13.170 12.067 ( -15.808 -15.808 4.827) 22.872 12.204 ( -19.961 -19.961 -7.977) 29.334 14.133 ( -0.692 -0.692 3.517) 3.651 14.188 ( -0.259 -0.259 -2.053) 2.086 14.331 ( -0.260 -0.260 -1.730) 1.769 14.336 ( 1.262 1.262 -2.492) 3.066 14.556 ( 2.187 2.187 1.806) 3.582 14.578 ( 2.077 2.077 -0.358) 2.959 14.670 ( 7.485 7.485 5.585) 11.969 14.758 ( 7.515 7.515 -3.752) 11.270 15.008 ( 0.307 0.307 11.408) 11.416 15.195 ( -1.397 -1.397 -4.815) 5.204 15.294 ( -0.325 -0.325 -2.485) 2.527 15.307 ( 0.602 0.602 -0.884) 1.227 24.691 ( 0.395 0.395 1.171) 1.297 24.713 ( -0.052 -0.052 -1.187) 1.190 24.757 ( -0.310 -0.310 2.696) 2.731 24.808 ( -0.749 -0.749 -2.606) 2.813 26.114 ( -0.046 -0.046 2.285) 2.286 26.151 ( 0.703 0.703 -0.893) 1.336 26.279 ( 4.229 4.229 -0.376) 5.993 26.304 ( 1.809 1.809 -1.858) 3.162 26.764 ( 3.418 3.418 7.896) 9.258 26.774 ( 4.821 4.821 -1.098) 6.905 26.808 ( 0.516 0.516 -2.403) 2.512 26.923 ( 4.970 4.970 -7.656) 10.394 27.221 ( 2.221 2.221 3.962) 5.056 27.294 ( 3.604 3.604 -3.635) 6.261 28.633 ( -17.090 -17.090 10.922) 26.522 28.773 ( -14.267 -14.267 -5.030) 20.795 ======================= Grid point 107 (26/30) ======================= q-point: ( 0.29 0.14 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.452 ( 10.752 0.310 9.419) 14.297 1.621 ( 8.226 -2.130 -3.969) 9.378 1.818 ( 10.215 9.044 1.147) 13.692 1.842 ( 5.431 7.935 0.246) 9.619 1.970 ( 4.825 0.832 3.003) 5.744 2.038 ( 6.562 2.847 -3.079) 7.788 2.329 ( 5.536 5.782 -0.708) 8.036 2.397 ( -2.231 7.597 1.282) 8.021 2.504 ( 8.494 0.279 -2.696) 8.916 2.639 ( 4.412 5.808 -5.901) 9.383 2.723 ( 3.291 12.269 -0.409) 12.709 2.839 ( 5.183 -1.352 3.029) 6.154 2.864 ( 1.404 3.180 3.059) 4.631 3.030 ( 2.888 17.796 -3.557) 18.376 3.121 ( 9.829 9.867 6.670) 15.442 3.176 ( 8.563 9.525 1.188) 12.863 3.373 ( 11.129 -2.273 -4.096) 12.074 3.474 ( 16.878 5.092 5.876) 18.583 3.609 ( 0.941 0.863 -1.021) 1.635 3.665 ( 7.355 0.680 -4.652) 8.729 3.764 ( -3.556 -4.777 5.173) 7.888 3.911 ( -2.251 -0.478 -7.692) 8.029 4.062 ( 7.556 2.487 2.793) 8.431 4.096 ( 4.334 -0.128 -0.931) 4.435 4.125 ( -3.223 -2.767 5.619) 7.044 4.202 ( 6.144 0.065 3.305) 6.976 4.308 ( 0.210 1.438 -6.740) 6.895 4.340 ( -0.423 -1.209 -7.459) 7.568 4.493 ( -7.540 4.045 1.151) 8.634 4.546 ( -4.015 1.597 1.758) 4.665 4.637 ( -8.734 -5.598 0.871) 10.410 4.754 ( -5.872 -1.647 -3.064) 6.825 4.866 ( -0.539 -9.484 1.441) 9.607 4.930 ( -2.316 -2.214 2.722) 4.204 5.029 ( -1.301 -10.098 -4.545) 11.150 5.051 ( -1.574 -3.667 -4.919) 6.334 5.206 ( -2.443 5.614 -1.701) 6.354 5.321 ( 1.242 4.592 1.243) 4.917 5.328 ( -0.269 6.277 0.894) 6.346 5.357 ( 3.481 1.297 -3.443) 5.065 5.560 ( 1.200 -3.961 4.858) 6.382 5.624 ( -0.622 -3.919 -0.998) 4.092 5.692 ( 4.827 -4.350 3.864) 7.560 5.730 ( 2.003 0.059 1.777) 2.679 5.820 ( -0.877 1.651 1.298) 2.276 5.868 ( 0.242 -0.092 0.565) 0.621 5.937 ( 2.480 4.389 -0.933) 5.127 5.990 ( -2.587 0.021 -1.342) 2.914 6.011 ( 4.551 -0.829 3.043) 5.537 6.102 ( 1.971 3.009 -4.380) 5.668 6.165 ( -3.631 3.689 1.320) 5.342 6.232 ( -1.003 1.763 -2.153) 2.958 6.459 ( -0.695 0.469 0.578) 1.018 6.622 ( 0.840 -1.649 -2.603) 3.194 6.796 ( -6.580 3.709 4.479) 8.782 6.813 ( 5.266 3.406 6.213) 8.828 6.862 ( -5.620 2.781 -0.961) 6.343 6.971 ( 4.736 0.971 -6.670) 8.238 7.217 ( -6.809 -0.350 1.053) 6.899 7.268 ( -5.758 -3.443 -2.923) 7.318 8.516 ( 3.268 -8.979 3.039) 10.026 8.646 ( 5.881 -7.021 -0.170) 9.160 8.721 ( -0.796 -6.327 4.392) 7.743 8.789 ( 7.125 -8.718 -2.145) 11.462 9.113 ( 6.222 4.597 17.362) 19.007 9.440 ( 0.523 9.211 -13.714) 16.528 9.977 ( -9.549 -7.631 4.285) 12.953 10.048 ( -8.576 -11.871 -0.967) 14.677 10.103 ( -5.735 -8.460 -0.147) 10.222 10.178 ( 6.573 -2.196 0.087) 6.931 10.318 ( 2.486 -0.563 0.780) 2.666 10.394 ( -0.342 -5.311 -1.833) 5.628 10.795 ( 0.115 6.818 10.626) 12.626 10.835 ( -2.646 1.552 7.677) 8.268 10.949 ( -1.014 4.865 7.893) 9.327 11.115 ( -6.901 10.530 -1.496) 12.678 11.190 ( -4.110 -4.122 -7.087) 9.171 11.340 ( 7.871 5.768 -15.738) 18.517 11.746 ( -19.169 -9.001 -5.756) 21.946 11.787 ( -11.811 -5.832 -7.990) 15.406 14.133 ( 0.851 -2.669 2.168) 3.543 14.205 ( 1.595 -2.286 -2.356) 3.650 14.305 ( -2.237 -2.692 -0.134) 3.502 14.331 ( -1.235 -0.875 -2.510) 2.931 14.621 ( 3.966 2.354 1.472) 4.841 14.645 ( 4.541 2.875 0.286) 5.382 14.805 ( 3.848 5.190 4.847) 8.077 14.876 ( 2.601 2.969 -1.423) 4.195 15.025 ( 1.905 0.242 10.657) 10.829 15.174 ( -0.584 -1.527 2.753) 3.202 15.266 ( -1.600 2.068 -6.197) 6.726 15.321 ( 0.241 0.255 -3.719) 3.735 24.705 ( 0.935 0.457 0.496) 1.153 24.715 ( 0.256 0.194 -0.534) 0.623 24.747 ( -0.571 -0.061 2.067) 2.146 24.787 ( -1.239 -0.379 -1.953) 2.343 26.137 ( 2.104 -2.668 2.654) 4.311 26.189 ( 2.754 -1.985 -2.572) 4.259 26.304 ( -1.497 -2.409 1.951) 3.443 26.336 ( 0.830 0.945 -1.743) 2.150 26.818 ( 2.284 3.114 3.616) 5.290 26.851 ( 2.705 4.957 6.552) 8.650 26.893 ( 5.566 4.811 -4.714) 8.738 27.017 ( 3.035 7.078 -8.057) 11.145 27.320 ( 8.057 -0.515 4.926) 9.457 27.419 ( 8.856 0.967 -4.682) 10.064 28.238 ( -19.489 -9.018 10.913) 24.088 28.407 ( -19.758 -9.590 -7.191) 23.110 ======================= Grid point 108 (27/30) ======================= q-point: ( 0.43 0.14 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.673 ( 9.590 0.587 -0.067) 9.608 1.784 ( 5.124 -2.478 -1.912) 6.004 1.839 ( -0.550 1.110 -5.924) 6.052 1.952 ( -3.739 -0.878 -2.944) 4.839 2.106 ( 11.887 8.472 4.548) 15.290 2.253 ( 7.446 6.080 2.601) 9.959 2.313 ( -3.477 10.091 1.213) 10.742 2.396 ( -1.096 6.027 2.130) 6.485 2.624 ( 4.305 5.545 -0.293) 7.026 2.707 ( -1.133 9.498 0.431) 9.575 2.729 ( 2.668 11.255 -5.167) 12.668 2.864 ( -5.568 4.972 -1.279) 7.574 2.965 ( 9.745 -0.647 0.721) 9.793 3.120 ( 7.998 8.712 -4.220) 12.557 3.164 ( -6.441 2.214 3.087) 7.478 3.247 ( -1.135 10.451 -0.405) 10.520 3.566 ( 3.688 -5.027 8.935) 10.896 3.612 ( 0.633 -4.227 6.654) 7.908 3.728 ( 5.937 -1.432 2.924) 6.771 3.782 ( 4.629 -2.486 -6.947) 8.711 3.856 ( 5.785 0.146 -2.530) 6.315 3.886 ( -0.249 -0.755 -1.054) 1.320 3.986 ( -0.719 1.218 -3.276) 3.568 4.136 ( -3.835 5.650 -3.085) 7.493 4.252 ( 3.045 2.481 -2.200) 4.502 4.285 ( 3.832 0.707 1.895) 4.332 4.337 ( 9.271 0.468 -0.916) 9.328 4.363 ( -4.220 -0.264 1.478) 4.479 4.414 ( -1.772 2.758 0.554) 3.324 4.456 ( -2.027 0.114 -1.400) 2.467 4.503 ( -2.017 1.166 2.751) 3.605 4.568 ( -9.906 1.691 -3.640) 10.689 4.917 ( 2.808 -6.733 5.180) 8.947 4.919 ( 1.542 -4.489 4.163) 6.313 5.032 ( -0.256 -6.008 -4.615) 7.580 5.036 ( 0.240 -7.070 -3.744) 8.004 5.172 ( 1.459 0.447 -1.645) 2.244 5.313 ( -6.152 -3.724 3.988) 8.223 5.353 ( -1.768 -0.084 0.778) 1.933 5.391 ( -0.522 -0.571 -0.294) 0.827 5.482 ( 7.760 1.986 -2.428) 8.370 5.641 ( -0.760 0.946 4.213) 4.384 5.708 ( -3.896 1.793 0.143) 4.291 5.784 ( -3.808 1.620 -2.673) 4.926 5.831 ( 0.900 0.635 2.896) 3.098 5.872 ( 2.386 -1.607 -0.018) 2.877 5.921 ( -2.694 -3.435 -2.614) 5.088 5.939 ( -2.028 -1.846 1.211) 2.998 6.083 ( 5.107 4.202 -1.197) 6.721 6.094 ( 8.374 5.090 -1.667) 9.940 6.232 ( -2.363 5.573 0.351) 6.063 6.241 ( -2.640 5.795 -1.028) 6.451 6.446 ( 1.716 -0.395 -0.593) 1.859 6.574 ( -8.855 -0.607 2.220) 9.149 6.659 ( 3.649 4.610 0.554) 5.905 6.758 ( -4.868 4.234 1.889) 6.723 6.960 ( 6.849 0.306 2.581) 7.325 7.073 ( 3.295 -0.324 -2.532) 4.168 7.095 ( -4.342 0.618 0.764) 4.452 7.171 ( -4.214 -1.407 -3.420) 5.607 8.585 ( 3.359 -8.687 7.087) 11.704 8.665 ( -4.085 -8.687 10.803) 14.452 8.768 ( 7.020 -5.811 -6.213) 11.030 8.890 ( -1.864 -12.723 -9.631) 16.065 9.325 ( 14.874 -5.277 5.560) 16.733 9.492 ( 8.174 0.176 1.609) 8.332 9.684 ( -17.004 -11.102 0.712) 20.320 9.763 ( -14.314 -9.794 2.721) 17.557 10.191 ( 7.403 -8.537 -1.314) 11.376 10.314 ( -1.222 -7.986 2.054) 8.336 10.390 ( 6.304 -7.130 -2.683) 9.888 10.441 ( 6.255 -2.314 -0.850) 6.723 10.678 ( -5.916 6.349 4.681) 9.860 10.776 ( -7.845 8.691 5.251) 12.832 10.864 ( -2.379 8.897 -0.240) 9.213 10.939 ( -7.214 10.368 2.784) 12.933 11.220 ( 6.366 0.104 7.315) 9.698 11.406 ( -12.106 -3.116 4.221) 13.194 11.503 ( 7.240 5.414 -19.499) 21.493 11.636 ( -5.846 2.617 -18.596) 19.668 14.172 ( 2.798 -3.894 1.184) 4.939 14.233 ( -1.461 -3.117 0.553) 3.487 14.256 ( 0.236 -2.853 -2.216) 3.621 14.296 ( -2.077 -1.859 -2.318) 3.625 14.713 ( 4.760 2.136 1.481) 5.423 14.756 ( 5.624 3.375 1.643) 6.761 14.804 ( -2.936 2.452 1.794) 4.225 14.863 ( -3.463 3.502 2.297) 5.435 15.085 ( 3.323 -0.756 7.954) 8.654 15.146 ( -2.417 -1.116 7.677) 8.125 15.267 ( 1.747 1.698 -7.743) 8.117 15.307 ( -1.544 0.873 -5.433) 5.715 24.722 ( 0.584 0.209 0.212) 0.655 24.730 ( 1.276 0.354 -0.182) 1.337 24.735 ( -0.652 0.119 1.165) 1.340 24.759 ( -1.424 0.041 -1.078) 1.787 26.192 ( 3.026 -3.907 3.157) 5.865 26.248 ( 0.229 -3.209 0.479) 3.253 26.263 ( 0.233 -3.519 -0.803) 3.617 26.317 ( -2.298 -1.885 -3.420) 4.531 26.864 ( 1.883 4.779 6.266) 8.103 26.883 ( 0.211 5.731 7.850) 9.722 26.988 ( 3.563 5.510 -6.357) 9.136 27.036 ( -0.932 6.553 -6.712) 9.427 27.545 ( 13.174 -2.426 5.605) 14.521 27.656 ( 13.413 -2.592 -3.983) 14.230 27.866 ( -15.851 -3.931 6.196) 17.467 28.007 ( -18.323 -5.243 -7.330) 20.420 ======================= Grid point 114 (28/30) ======================= q-point: ( 0.29 0.29 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.570 ( 10.431 10.431 0.114) 14.752 1.625 ( 3.546 3.546 -5.425) 7.388 2.020 ( 3.053 3.053 -2.591) 5.036 2.027 ( 8.614 8.614 -1.917) 12.332 2.062 ( 9.706 9.706 5.311) 14.718 2.096 ( 6.837 6.837 0.831) 9.705 2.490 ( 7.959 7.959 0.131) 11.256 2.517 ( 3.083 3.083 2.374) 4.965 2.581 ( 4.213 4.213 -1.352) 6.110 2.728 ( 4.118 4.118 -7.173) 9.240 2.829 ( 1.756 1.756 -2.167) 3.295 2.842 ( 2.857 2.857 1.297) 4.244 3.078 ( 8.241 8.241 10.424) 15.636 3.195 ( 3.910 3.910 1.473) 5.722 3.313 ( 2.278 2.278 0.591) 3.276 3.315 ( 4.909 4.909 -4.774) 8.425 3.523 ( 2.896 2.896 3.956) 5.694 3.612 ( 13.255 13.255 1.699) 18.822 3.646 ( -2.974 -2.974 7.373) 8.489 3.665 ( 0.634 0.634 -4.862) 4.944 3.694 ( 5.869 5.869 2.141) 8.572 3.874 ( -0.836 -0.836 -9.967) 10.037 4.004 ( -4.893 -4.893 12.954) 14.686 4.113 ( 3.927 3.927 4.352) 7.055 4.223 ( 5.706 5.706 -1.287) 8.172 4.248 ( 4.960 4.960 6.666) 9.677 4.304 ( 0.376 0.376 -11.227) 11.240 4.381 ( 3.410 3.410 -3.976) 6.250 4.514 ( -2.517 -2.517 -1.978) 4.072 4.516 ( -2.732 -2.732 0.300) 3.876 4.586 ( -4.761 -4.761 6.463) 9.333 4.683 ( 1.333 1.333 1.917) 2.688 4.768 ( -4.823 -4.823 -7.699) 10.286 4.799 ( -4.244 -4.244 -6.140) 8.586 4.918 ( -1.535 -1.535 -1.006) 2.392 4.974 ( -2.972 -2.972 -5.735) 7.111 5.251 ( -2.313 -2.313 1.734) 3.703 5.331 ( 0.003 0.003 -5.769) 5.769 5.397 ( -2.239 -2.239 3.402) 4.648 5.430 ( 1.452 1.452 -1.512) 2.550 5.518 ( -5.019 -5.019 3.900) 8.099 5.584 ( -4.845 -4.845 -3.013) 7.485 5.625 ( 3.952 3.952 3.446) 6.565 5.636 ( 2.754 2.754 2.366) 4.556 5.849 ( -0.171 -0.171 0.989) 1.018 5.866 ( 0.575 0.575 0.555) 0.984 6.003 ( 4.066 4.066 1.278) 5.891 6.028 ( -1.191 -1.191 -0.450) 1.744 6.059 ( 6.086 6.086 -0.560) 8.625 6.107 ( -3.090 -3.090 -4.088) 5.984 6.288 ( 4.485 4.485 1.532) 6.525 6.296 ( 6.321 6.321 0.609) 8.960 6.521 ( 1.571 1.571 0.378) 2.253 6.559 ( 0.801 0.801 -3.327) 3.514 6.825 ( -2.555 -2.555 3.913) 5.327 6.876 ( -3.739 -3.739 -1.471) 5.488 6.922 ( 4.759 4.759 4.926) 8.341 6.973 ( 1.299 1.299 -0.807) 2.007 7.174 ( -3.968 -3.968 -2.659) 6.209 7.178 ( -3.438 -3.438 -4.610) 6.700 8.349 ( -4.548 -4.548 10.391) 12.221 8.536 ( -1.674 -1.674 -6.708) 7.114 8.607 ( -5.691 -5.691 0.543) 8.066 8.692 ( -2.256 -2.256 -6.215) 6.986 9.175 ( 2.168 2.168 26.722) 26.898 9.538 ( -0.854 -0.854 -8.772) 8.855 9.734 ( -15.266 -15.266 6.408) 22.520 9.830 ( -4.175 -4.175 -7.451) 9.507 9.972 ( -4.534 -4.534 8.744) 10.843 10.129 ( -1.433 -1.433 -7.731) 7.992 10.284 ( -3.139 -3.139 -0.231) 4.445 10.336 ( -2.182 -2.182 -4.559) 5.505 10.846 ( 0.007 0.007 6.579) 6.579 10.901 ( 2.147 2.147 5.250) 6.065 11.069 ( 3.577 3.577 8.332) 9.748 11.095 ( -3.107 -3.107 -1.941) 4.803 11.195 ( -1.313 -1.313 8.404) 8.607 11.484 ( 1.512 1.512 -7.583) 7.879 11.524 ( -4.020 -4.020 -9.258) 10.864 11.733 ( 0.074 0.074 -20.265) 20.266 14.098 ( -0.786 -0.786 3.369) 3.548 14.169 ( -0.438 -0.438 -4.117) 4.163 14.241 ( -3.500 -3.500 2.004) 5.340 14.293 ( -2.581 -2.581 -3.384) 4.977 14.692 ( 4.290 4.290 2.251) 6.471 14.723 ( 4.752 4.752 -0.851) 6.774 14.900 ( 2.735 2.735 2.316) 4.508 14.919 ( 0.883 0.883 0.249) 1.273 15.035 ( 1.011 1.011 12.519) 12.600 15.155 ( -0.667 -0.667 6.940) 7.003 15.291 ( -0.267 -0.267 -10.057) 10.064 15.312 ( -0.407 -0.407 -5.538) 5.568 24.718 ( 0.826 0.826 0.144) 1.177 24.721 ( 0.370 0.370 -0.115) 0.535 24.745 ( -0.226 -0.226 1.690) 1.720 24.775 ( -0.718 -0.718 -1.481) 1.796 26.106 ( -0.260 -0.260 3.012) 3.034 26.168 ( 0.236 0.236 -3.505) 3.521 26.241 ( -3.350 -3.350 3.810) 6.079 26.319 ( -2.333 -2.333 -4.440) 5.532 26.898 ( 4.542 4.542 5.587) 8.513 26.973 ( 5.023 5.023 10.731) 12.869 27.007 ( 5.959 5.959 -5.814) 10.239 27.171 ( 5.934 5.934 -10.067) 13.106 27.327 ( 2.581 2.581 7.988) 8.782 27.463 ( 3.838 3.838 -5.582) 7.785 28.007 ( -12.522 -12.522 7.178) 19.109 28.153 ( -14.096 -14.096 -7.571) 21.324 ======================= Grid point 115 (29/30) ======================= q-point: ( 0.43 0.29 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.757 ( 8.619 4.149 -0.233) 9.569 1.829 ( 12.951 11.709 -6.528) 18.640 1.939 ( -7.289 5.826 2.089) 9.562 2.057 ( -6.686 13.263 -8.972) 17.353 2.268 ( 10.498 2.508 5.925) 12.313 2.374 ( 13.255 5.873 2.483) 14.709 2.474 ( -5.267 2.352 6.494) 8.686 2.576 ( -0.822 10.387 1.365) 10.508 2.738 ( 7.786 4.032 -2.777) 9.197 2.805 ( 5.305 3.158 -9.354) 11.207 2.857 ( -1.707 -0.841 -1.087) 2.192 2.912 ( 0.526 3.130 -2.115) 3.814 3.078 ( 1.948 11.538 3.279) 12.152 3.219 ( -6.314 3.409 5.792) 9.221 3.323 ( -1.157 0.785 2.389) 2.768 3.359 ( -2.390 -2.486 1.593) 3.799 3.533 ( 4.846 0.547 1.722) 5.172 3.596 ( -0.064 4.021 5.073) 6.474 3.686 ( 2.062 -4.005 -1.528) 4.757 3.712 ( -0.460 0.380 -1.705) 1.807 3.809 ( 0.751 -1.435 2.854) 3.282 3.871 ( -5.046 -1.290 13.640) 14.600 4.074 ( 11.531 4.774 -4.706) 13.338 4.200 ( -0.480 0.990 -9.719) 9.781 4.306 ( 3.485 2.388 1.106) 4.367 4.316 ( 4.820 3.817 0.349) 6.158 4.383 ( 4.150 1.658 -0.616) 4.511 4.416 ( -1.507 4.820 -1.352) 5.228 4.438 ( -5.125 1.740 -2.185) 5.836 4.497 ( -1.723 0.176 5.672) 5.931 4.513 ( 4.043 3.798 1.522) 5.753 4.615 ( -6.395 2.858 -4.996) 8.604 4.778 ( 5.668 -4.081 2.896) 7.560 4.853 ( 3.109 -7.729 -2.722) 8.765 4.874 ( -0.466 -0.345 -3.059) 3.114 4.936 ( -2.479 -4.045 -4.117) 6.281 5.174 ( -2.811 -2.844 1.249) 4.189 5.237 ( -9.305 -4.148 3.398) 10.739 5.320 ( -0.628 -4.215 -3.635) 5.602 5.353 ( -4.336 -4.115 -3.261) 6.809 5.557 ( 9.027 4.440 -1.892) 10.236 5.619 ( 3.417 -0.539 -1.476) 3.762 5.650 ( 1.010 -0.732 0.830) 1.498 5.755 ( -2.490 -0.453 0.479) 2.576 5.832 ( 1.088 -0.543 1.991) 2.332 5.881 ( 1.985 1.211 -0.950) 2.512 5.910 ( -5.397 -0.820 1.803) 5.749 5.976 ( -6.091 0.818 -2.006) 6.465 6.179 ( 9.094 5.419 2.628) 10.908 6.243 ( 10.308 8.924 -3.716) 14.131 6.329 ( -2.822 4.415 2.637) 5.866 6.395 ( 2.026 6.991 -1.317) 7.397 6.489 ( -1.511 4.250 -0.314) 4.522 6.607 ( -11.244 3.006 0.554) 11.652 6.675 ( 5.241 -1.935 -1.732) 5.849 6.790 ( -4.763 -1.888 0.372) 5.137 7.008 ( 3.764 2.847 1.813) 5.056 7.037 ( 2.990 -2.510 1.995) 4.384 7.102 ( -2.959 -0.879 -3.439) 4.621 7.120 ( -2.395 -2.969 -0.635) 3.867 8.346 ( 3.203 -12.401 11.125) 16.965 8.449 ( -6.150 -11.643 7.826) 15.318 8.593 ( 3.084 -8.161 -13.266) 15.878 8.654 ( -2.174 -9.039 -12.749) 15.779 9.249 ( 6.099 -1.981 23.578) 24.435 9.442 ( -12.282 -9.101 15.681) 21.900 9.525 ( 2.913 1.788 -1.327) 3.667 9.678 ( -10.135 2.147 -3.084) 10.809 10.011 ( 6.565 -8.796 -3.386) 11.486 10.152 ( -2.397 -8.167 -3.276) 9.120 10.191 ( 0.133 -10.525 -6.855) 12.562 10.284 ( -3.586 -11.149 -6.487) 13.388 10.828 ( 0.655 6.812 2.129) 7.167 10.925 ( -5.170 4.466 3.569) 7.708 10.975 ( 0.671 1.403 -1.400) 2.092 11.058 ( -4.316 -0.382 1.614) 4.624 11.258 ( 5.424 4.475 17.588) 18.942 11.356 ( -4.623 -0.318 14.034) 14.779 11.651 ( 5.805 7.823 -22.408) 24.434 11.728 ( -1.622 5.458 -23.125) 23.815 14.106 ( 1.666 -2.354 2.929) 4.111 14.163 ( -3.501 -3.382 2.575) 5.507 14.189 ( 1.740 -2.919 -3.682) 5.011 14.237 ( -2.643 -3.341 -3.589) 5.570 14.784 ( 4.434 4.511 2.094) 6.663 14.837 ( 5.736 4.157 0.145) 7.085 14.869 ( -3.289 3.797 1.356) 5.203 14.933 ( -2.195 2.521 1.518) 3.672 15.067 ( 2.474 -0.828 10.025) 10.359 15.125 ( -2.469 -1.163 8.828) 9.240 15.284 ( 0.517 -0.323 -9.330) 9.350 15.303 ( -0.873 -1.269 -7.224) 7.387 24.729 ( 0.440 0.419 0.412) 0.734 24.738 ( 0.184 0.265 0.532) 0.622 24.738 ( 0.401 0.315 0.271) 0.578 24.758 ( -0.915 -0.108 -0.854) 1.257 26.123 ( 1.815 -2.424 3.512) 4.637 26.174 ( -2.947 -3.505 3.890) 6.009 26.198 ( 2.334 -2.336 -4.240) 5.374 26.258 ( -3.241 -3.323 -4.909) 6.756 26.985 ( 3.487 6.371 8.056) 10.846 27.025 ( -0.004 7.003 10.092) 12.284 27.121 ( 4.741 6.915 -5.302) 9.920 27.195 ( -2.207 8.466 -5.743) 10.466 27.479 ( 10.486 -3.872 5.190) 12.325 27.589 ( 7.005 -3.440 -1.485) 7.944 27.756 ( -10.042 -6.408 -0.216) 11.914 27.863 ( -13.169 -8.134 -7.913) 17.384 ======================= Grid point 122 (30/30) ======================= q-point: ( 0.43 0.43 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.910 ( 9.753 9.753 8.073) 15.982 2.063 ( 0.426 0.426 10.806) 10.823 2.128 ( 15.131 15.131 -14.048) 25.598 2.232 ( 1.568 1.568 11.541) 11.752 2.348 ( 3.665 3.665 -18.141) 18.867 2.384 ( -7.189 -7.189 15.015) 18.133 2.439 ( 4.564 4.564 -8.749) 10.873 2.663 ( -6.288 -6.288 -11.909) 14.863 2.842 ( 5.827 5.827 1.579) 8.391 2.845 ( 4.861 4.861 0.694) 6.909 2.963 ( 3.201 3.201 -3.532) 5.742 2.964 ( 4.322 4.322 -5.074) 7.944 3.201 ( -1.745 -1.745 6.558) 7.008 3.201 ( 0.047 0.047 3.748) 3.749 3.260 ( -3.946 -3.946 7.430) 9.292 3.298 ( -5.524 -5.524 1.250) 7.911 3.525 ( 2.324 2.324 6.914) 7.656 3.580 ( -1.050 -1.050 2.712) 3.092 3.682 ( -0.199 -0.199 -1.715) 1.738 3.701 ( -1.860 -1.860 -4.854) 5.521 3.798 ( 1.449 1.449 19.116) 19.226 3.860 ( -2.769 -2.769 15.973) 16.446 4.178 ( 4.943 4.943 -15.741) 17.224 4.225 ( 0.121 0.121 -19.067) 19.068 4.349 ( 0.876 0.876 1.955) 2.315 4.367 ( -0.026 -0.026 2.632) 2.633 4.417 ( 4.244 4.244 -2.477) 6.493 4.456 ( 0.545 0.545 -5.487) 5.541 4.515 ( 1.726 1.726 7.861) 8.232 4.524 ( 1.054 1.054 8.863) 8.987 4.627 ( 6.517 6.517 -0.053) 9.216 4.705 ( 2.833 2.833 -6.042) 7.250 4.736 ( 0.643 0.643 6.714) 6.775 4.782 ( 1.480 1.480 -4.624) 5.076 4.875 ( -1.379 -1.379 -4.038) 4.484 4.893 ( 0.616 0.616 -5.973) 6.036 5.044 ( -6.001 -6.001 7.863) 11.569 5.111 ( -8.124 -8.124 3.059) 11.890 5.221 ( -3.798 -3.798 -9.400) 10.826 5.229 ( -4.889 -4.889 -9.418) 11.683 5.671 ( 6.461 6.461 -0.288) 9.141 5.674 ( 4.878 4.878 -1.021) 6.974 5.744 ( 2.500 2.500 0.389) 3.557 5.749 ( 3.137 3.137 0.930) 4.533 5.837 ( -0.627 -0.627 1.627) 1.853 5.865 ( -1.295 -1.295 -1.708) 2.504 5.875 ( -4.134 -4.134 1.802) 6.118 5.913 ( -4.213 -4.213 -2.178) 6.344 6.314 ( 7.007 7.007 5.994) 11.582 6.396 ( 0.614 0.614 6.193) 6.253 6.433 ( 8.726 8.726 -5.883) 13.671 6.497 ( 3.505 3.505 -3.934) 6.328 6.580 ( 0.604 0.604 1.278) 1.537 6.614 ( 0.442 0.442 -2.065) 2.157 6.659 ( -3.718 -3.718 -0.333) 5.269 6.676 ( -4.698 -4.698 -2.894) 7.246 6.991 ( 0.221 0.221 2.116) 2.139 7.037 ( -3.438 -3.438 1.298) 5.033 7.062 ( 0.964 0.964 -4.150) 4.368 7.083 ( -1.315 -1.315 -5.798) 6.089 8.176 ( -2.899 -2.899 16.731) 17.226 8.231 ( -7.756 -7.756 13.311) 17.248 8.498 ( -1.344 -1.344 -17.328) 17.432 8.523 ( -3.683 -3.683 -16.978) 17.759 9.242 ( 1.413 1.413 31.206) 31.270 9.305 ( -4.579 -4.579 29.456) 30.160 9.612 ( 7.185 7.185 -2.804) 10.541 9.807 ( -2.596 -2.596 11.252) 11.835 9.814 ( 1.019 1.019 -23.795) 23.838 10.004 ( -4.032 -4.032 -10.813) 12.224 10.035 ( -5.733 -5.733 -6.370) 10.311 10.041 ( -10.165 -10.165 -11.076) 18.147 10.928 ( 2.001 2.001 2.183) 3.574 10.951 ( 0.695 0.695 0.737) 1.229 10.983 ( -1.666 -1.666 -0.524) 2.414 10.993 ( -1.791 -1.791 -0.806) 2.658 11.355 ( 3.540 3.540 20.969) 21.558 11.381 ( 0.927 0.927 20.557) 20.599 11.782 ( 4.204 4.204 -23.540) 24.280 11.809 ( 1.593 1.593 -23.946) 24.051 14.077 ( -0.239 -0.239 3.843) 3.857 14.101 ( -2.396 -2.396 3.745) 5.051 14.157 ( -0.134 -0.134 -4.555) 4.559 14.178 ( -2.074 -2.074 -4.419) 5.304 14.880 ( 4.191 4.191 3.171) 6.722 14.920 ( 3.726 3.726 -1.128) 5.389 14.933 ( 0.208 0.208 1.925) 1.947 14.955 ( 0.614 0.614 -0.354) 0.938 15.054 ( -0.137 -0.137 11.831) 11.832 15.088 ( -2.485 -2.485 10.116) 10.709 15.265 ( -0.714 -0.714 -10.310) 10.359 15.273 ( -1.258 -1.258 -9.058) 9.231 24.736 ( 0.262 0.262 0.705) 0.797 24.739 ( -0.047 -0.047 0.933) 0.935 24.747 ( 0.436 0.436 -0.450) 0.763 24.754 ( -0.258 -0.258 -0.643) 0.739 26.097 ( -0.129 -0.129 3.612) 3.617 26.116 ( -1.960 -1.960 3.829) 4.727 26.173 ( 0.045 0.045 -4.477) 4.477 26.198 ( -2.225 -2.225 -4.807) 5.745 27.101 ( 4.235 4.235 10.479) 12.070 27.129 ( 2.102 2.102 12.173) 12.531 27.260 ( 6.383 6.383 -4.108) 9.918 27.356 ( 2.586 2.586 -11.646) 12.207 27.404 ( 0.841 0.841 11.203) 11.266 27.524 ( -4.018 -4.018 2.951) 6.403 27.637 ( -2.833 -2.833 -9.177) 10.013 27.699 ( -6.966 -6.966 -9.198) 13.477 =================== 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 3/26460 10.0 997.451 997.451 1237.694 -0.000 -0.000 0.000 3/26460 20.0 147.229 147.229 166.576 -0.000 -0.000 0.000 3/26460 30.0 49.498 49.498 51.710 -0.000 -0.000 0.000 3/26460 40.0 24.831 24.831 24.581 0.000 -0.000 0.000 3/26460 50.0 15.437 15.437 14.705 0.000 -0.000 0.000 3/26460 60.0 10.908 10.908 10.122 0.000 -0.000 0.000 3/26460 70.0 8.359 8.359 7.621 0.000 -0.000 0.000 3/26460 80.0 6.760 6.760 6.094 0.000 -0.000 0.000 3/26460 90.0 5.676 5.676 5.080 0.000 -0.000 0.000 3/26460 100.0 4.899 4.899 4.366 0.000 -0.000 0.000 3/26460 110.0 4.316 4.316 3.838 0.000 -0.000 0.000 3/26460 120.0 3.864 3.864 3.433 0.000 -0.000 0.000 3/26460 130.0 3.503 3.503 3.113 0.000 -0.000 0.000 3/26460 140.0 3.208 3.208 2.853 0.000 -0.000 0.000 3/26460 150.0 2.963 2.963 2.638 0.000 -0.000 0.000 3/26460 160.0 2.755 2.755 2.457 0.000 -0.000 0.000 3/26460 170.0 2.577 2.577 2.302 0.000 -0.000 0.000 3/26460 180.0 2.422 2.422 2.168 0.000 -0.000 0.000 3/26460 190.0 2.287 2.287 2.051 0.000 -0.000 0.000 3/26460 200.0 2.167 2.167 1.947 0.000 -0.000 0.000 3/26460 210.0 2.060 2.060 1.854 0.000 -0.000 0.000 3/26460 220.0 1.964 1.964 1.771 0.000 -0.000 0.000 3/26460 230.0 1.878 1.878 1.696 0.000 -0.000 0.000 3/26460 240.0 1.800 1.800 1.628 0.000 -0.000 0.000 3/26460 250.0 1.728 1.728 1.566 0.000 -0.000 0.000 3/26460 260.0 1.663 1.663 1.509 0.000 -0.000 0.000 3/26460 270.0 1.602 1.602 1.456 0.000 -0.000 0.000 3/26460 280.0 1.547 1.547 1.407 0.000 -0.000 0.000 3/26460 290.0 1.495 1.495 1.362 0.000 -0.000 0.000 3/26460 300.0 1.447 1.447 1.320 0.000 -0.000 0.000 3/26460 310.0 1.402 1.402 1.280 0.000 -0.000 0.000 3/26460 320.0 1.360 1.360 1.243 0.000 -0.000 0.000 3/26460 330.0 1.321 1.321 1.208 0.000 -0.000 0.000 3/26460 340.0 1.284 1.284 1.176 0.000 -0.000 0.000 3/26460 350.0 1.249 1.249 1.145 0.000 -0.000 0.000 3/26460 360.0 1.217 1.217 1.116 0.000 -0.000 0.000 3/26460 370.0 1.186 1.186 1.088 0.000 -0.000 0.000 3/26460 380.0 1.156 1.156 1.062 0.000 -0.000 0.000 3/26460 390.0 1.128 1.128 1.037 0.000 -0.000 0.000 3/26460 400.0 1.102 1.102 1.013 0.000 -0.000 0.000 3/26460 410.0 1.077 1.077 0.990 0.000 -0.000 0.000 3/26460 420.0 1.053 1.053 0.969 0.000 -0.000 0.000 3/26460 430.0 1.030 1.030 0.948 0.000 -0.000 0.000 3/26460 440.0 1.008 1.008 0.928 0.000 -0.000 0.000 3/26460 450.0 0.987 0.987 0.909 0.000 -0.000 0.000 3/26460 460.0 0.967 0.967 0.891 0.000 -0.000 0.000 3/26460 470.0 0.947 0.947 0.874 0.000 -0.000 0.000 3/26460 480.0 0.929 0.929 0.857 0.000 -0.000 0.000 3/26460 490.0 0.911 0.911 0.841 0.000 -0.000 0.000 3/26460 500.0 0.894 0.894 0.825 0.000 -0.000 0.000 3/26460 510.0 0.877 0.877 0.810 0.000 -0.000 0.000 3/26460 520.0 0.861 0.861 0.796 0.000 -0.000 0.000 3/26460 530.0 0.846 0.846 0.782 0.000 -0.000 0.000 3/26460 540.0 0.831 0.831 0.769 0.000 -0.000 0.000 3/26460 550.0 0.817 0.817 0.756 0.000 -0.000 0.000 3/26460 560.0 0.803 0.803 0.743 0.000 -0.000 0.000 3/26460 570.0 0.790 0.790 0.731 0.000 -0.000 0.000 3/26460 580.0 0.777 0.777 0.719 0.000 -0.000 0.000 3/26460 590.0 0.765 0.765 0.708 0.000 -0.000 0.000 3/26460 600.0 0.753 0.753 0.697 0.000 -0.000 0.000 3/26460 610.0 0.741 0.741 0.686 0.000 -0.000 0.000 3/26460 620.0 0.730 0.730 0.676 0.000 -0.000 0.000 3/26460 630.0 0.719 0.719 0.666 0.000 -0.000 0.000 3/26460 640.0 0.708 0.708 0.656 0.000 -0.000 0.000 3/26460 650.0 0.698 0.698 0.647 0.000 -0.000 0.000 3/26460 660.0 0.688 0.688 0.637 0.000 -0.000 0.000 3/26460 670.0 0.678 0.678 0.628 0.000 -0.000 0.000 3/26460 680.0 0.669 0.669 0.620 0.000 -0.000 0.000 3/26460 690.0 0.659 0.659 0.611 0.000 -0.000 0.000 3/26460 700.0 0.650 0.650 0.603 0.000 -0.000 0.000 3/26460 710.0 0.642 0.642 0.595 0.000 -0.000 0.000 3/26460 720.0 0.633 0.633 0.587 0.000 -0.000 0.000 3/26460 730.0 0.625 0.625 0.580 0.000 -0.000 0.000 3/26460 740.0 0.617 0.617 0.572 0.000 -0.000 0.000 3/26460 750.0 0.609 0.609 0.565 0.000 -0.000 0.000 3/26460 760.0 0.601 0.601 0.558 0.000 -0.000 0.000 3/26460 770.0 0.594 0.594 0.551 0.000 -0.000 0.000 3/26460 780.0 0.587 0.587 0.544 0.000 -0.000 0.000 3/26460 790.0 0.580 0.580 0.538 0.000 -0.000 0.000 3/26460 800.0 0.573 0.573 0.531 0.000 -0.000 0.000 3/26460 810.0 0.566 0.566 0.525 0.000 -0.000 0.000 3/26460 820.0 0.559 0.559 0.519 0.000 -0.000 0.000 3/26460 830.0 0.553 0.553 0.513 0.000 -0.000 0.000 3/26460 840.0 0.546 0.546 0.507 0.000 -0.000 0.000 3/26460 850.0 0.540 0.540 0.502 0.000 -0.000 0.000 3/26460 860.0 0.534 0.534 0.496 0.000 -0.000 0.000 3/26460 870.0 0.528 0.528 0.491 0.000 -0.000 0.000 3/26460 880.0 0.522 0.522 0.485 0.000 -0.000 0.000 3/26460 890.0 0.517 0.517 0.480 0.000 -0.000 0.000 3/26460 900.0 0.511 0.511 0.475 0.000 -0.000 0.000 3/26460 910.0 0.506 0.506 0.470 0.000 -0.000 0.000 3/26460 920.0 0.501 0.501 0.465 0.000 -0.000 0.000 3/26460 930.0 0.495 0.495 0.460 0.000 -0.000 0.000 3/26460 940.0 0.490 0.490 0.455 0.000 -0.000 0.000 3/26460 950.0 0.485 0.485 0.451 0.000 -0.000 0.000 3/26460 960.0 0.480 0.480 0.446 0.000 -0.000 0.000 3/26460 970.0 0.476 0.476 0.442 0.000 -0.000 0.000 3/26460 980.0 0.471 0.471 0.438 0.000 -0.000 0.000 3/26460 990.0 0.466 0.466 0.433 0.000 -0.000 0.000 3/26460 1000.0 0.462 0.462 0.429 0.000 -0.000 0.000 3/26460 Thermal conductivity related properties were written into "kappa-m775.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 20:58:16]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|