----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-09 01:27:48]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3cm (185) Number of symmetry operations in supercell: 48 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.395634160148962 0.000000000000000 0.000000000000000 b -3.697817080074481 6.404807059784992 0.000000000000000 c 0.000000000000000 0.000000000000000 15.585388580000000 Atomic positions (fractional): *1 Rb 0.28033691378337 0.28033691378337 0.22746803323677 85.468 *2 Rb 0.40102912765221 0.40102912765221 0.88010076159159 85.468 3 Rb 0.59897087234779 0.59897087234779 0.38010076159159 85.468 4 Rb 0.71966308621663 0.71966308621663 0.72746803323677 85.468 *5 Rb 0.66666666666667 0.33333333333333 0.58468345283978 85.468 6 Rb 0.66666666666667 0.33333333333333 0.08468345283978 85.468 7 Rb 0.00000000000000 0.71966308621663 0.22746803323677 85.468 8 Rb 0.00000000000000 0.59897087234779 0.88010076159159 85.468 9 Rb 0.00000000000000 0.40102912765221 0.38010076159159 85.468 10 Rb 0.28033691378337 0.00000000000000 0.72746803323677 85.468 11 Rb 0.00000000000000 0.28033691378337 0.72746803323677 85.468 12 Rb 0.40102912765221 0.00000000000000 0.38010076159159 85.468 13 Rb 0.33333333333333 0.66666666666667 0.08468345283978 85.468 14 Rb 0.33333333333333 0.66666666666667 0.58468345283978 85.468 15 Rb 0.59897087234779 0.00000000000000 0.88010076159159 85.468 16 Rb 0.71966308621663 0.00000000000000 0.22746803323677 85.468 *17 Sn 0.00000000000000 0.00000000000000 0.00575462758953 118.710 18 Sn 0.00000000000000 0.00000000000000 0.50575462758953 118.710 *19 O 0.25482852705542 0.25482852705542 0.04643407681011 15.999 20 O 0.74517147294457 0.74517147294457 0.54643407681011 15.999 *21 O 0.66666666666667 0.33333333333333 0.77067823728245 15.999 *22 O 0.00000000000000 0.00000000000000 0.87591467725062 15.999 23 O 0.00000000000000 0.00000000000000 0.37591467725062 15.999 24 O 0.66666666666667 0.33333333333333 0.27067823728245 15.999 25 O 0.00000000000000 0.74517147294457 0.04643407681011 15.999 26 O 0.25482852705542 0.00000000000000 0.54643407681011 15.999 27 O 0.00000000000000 0.25482852705542 0.54643407681011 15.999 28 O 0.33333333333333 0.66666666666667 0.27067823728245 15.999 29 O 0.33333333333333 0.66666666666667 0.77067823728245 15.999 30 O 0.74517147294457 0.00000000000000 0.04643407681011 15.999 -------------------------------- unit cell --------------------------------- Lattice vectors: a 7.395634160148962 0.000000000000000 0.000000000000000 b -3.697817080074481 6.404807059784992 0.000000000000000 c 0.000000000000000 0.000000000000000 15.585388580000000 Atomic positions (fractional): *1 Rb 0.28033691378337 0.28033691378337 0.22746803323677 85.468 > 1 *2 Rb 0.40102912765221 0.40102912765221 0.88010076159159 85.468 > 2 3 Rb 0.59897087234779 0.59897087234779 0.38010076159159 85.468 > 3 4 Rb 0.71966308621663 0.71966308621663 0.72746803323677 85.468 > 4 *5 Rb 0.66666666666667 0.33333333333333 0.58468345283978 85.468 > 5 6 Rb 0.66666666666667 0.33333333333333 0.08468345283978 85.468 > 6 7 Rb 0.00000000000000 0.71966308621663 0.22746803323677 85.468 > 7 8 Rb 0.00000000000000 0.59897087234779 0.88010076159159 85.468 > 8 9 Rb 0.00000000000000 0.40102912765221 0.38010076159159 85.468 > 9 10 Rb 0.28033691378337 0.00000000000000 0.72746803323677 85.468 > 10 11 Rb 0.00000000000000 0.28033691378337 0.72746803323677 85.468 > 11 12 Rb 0.40102912765221 0.00000000000000 0.38010076159159 85.468 > 12 13 Rb 0.33333333333333 0.66666666666667 0.08468345283978 85.468 > 13 14 Rb 0.33333333333333 0.66666666666667 0.58468345283978 85.468 > 14 15 Rb 0.59897087234779 0.00000000000000 0.88010076159159 85.468 > 15 16 Rb 0.71966308621663 0.00000000000000 0.22746803323677 85.468 > 16 *17 Sn 0.00000000000000 0.00000000000000 0.00575462758953 118.710 > 17 18 Sn 0.00000000000000 0.00000000000000 0.50575462758953 118.710 > 18 *19 O 0.25482852705542 0.25482852705542 0.04643407681011 15.999 > 19 20 O 0.74517147294457 0.74517147294457 0.54643407681011 15.999 > 20 *21 O 0.66666666666667 0.33333333333333 0.77067823728245 15.999 > 21 *22 O 0.00000000000000 0.00000000000000 0.87591467725062 15.999 > 22 23 O 0.00000000000000 0.00000000000000 0.37591467725062 15.999 > 23 24 O 0.66666666666667 0.33333333333333 0.27067823728245 15.999 > 24 25 O 0.00000000000000 0.74517147294457 0.04643407681011 15.999 > 25 26 O 0.25482852705542 0.00000000000000 0.54643407681011 15.999 > 26 27 O 0.00000000000000 0.25482852705542 0.54643407681011 15.999 > 27 28 O 0.33333333333333 0.66666666666667 0.27067823728245 15.999 > 28 29 O 0.33333333333333 0.66666666666667 0.77067823728245 15.999 > 29 30 O 0.74517147294457 0.00000000000000 0.04643407681011 15.999 > 30 -------------------------------- super cell -------------------------------- Lattice vectors: a 14.791268320297924 0.000000000000000 0.000000000000000 b -7.395634160148962 12.809614119569984 0.000000000000000 c 0.000000000000000 0.000000000000000 15.585388580000000 Atomic positions (fractional): *1 Rb 0.14016845689169 0.14016845689169 0.22746803323677 85.468 > 1 2 Rb 0.64016845689169 0.14016845689169 0.22746803323677 85.468 > 1 3 Rb 0.14016845689169 0.64016845689169 0.22746803323677 85.468 > 1 4 Rb 0.64016845689169 0.64016845689169 0.22746803323677 85.468 > 1 *5 Rb 0.20051456382610 0.20051456382610 0.88010076159159 85.468 > 2 6 Rb 0.70051456382610 0.20051456382610 0.88010076159159 85.468 > 2 7 Rb 0.20051456382610 0.70051456382610 0.88010076159159 85.468 > 2 8 Rb 0.70051456382610 0.70051456382610 0.88010076159159 85.468 > 2 9 Rb 0.29948543617390 0.29948543617390 0.38010076159159 85.468 > 3 10 Rb 0.79948543617390 0.29948543617390 0.38010076159159 85.468 > 3 11 Rb 0.29948543617390 0.79948543617390 0.38010076159159 85.468 > 3 12 Rb 0.79948543617390 0.79948543617390 0.38010076159159 85.468 > 3 13 Rb 0.35983154310831 0.35983154310831 0.72746803323677 85.468 > 4 14 Rb 0.85983154310831 0.35983154310831 0.72746803323677 85.468 > 4 15 Rb 0.35983154310831 0.85983154310831 0.72746803323677 85.468 > 4 16 Rb 0.85983154310831 0.85983154310831 0.72746803323677 85.468 > 4 *17 Rb 0.33333333333333 0.16666666666667 0.58468345283978 85.468 > 5 18 Rb 0.83333333333333 0.16666666666667 0.58468345283978 85.468 > 5 19 Rb 0.33333333333333 0.66666666666667 0.58468345283978 85.468 > 5 20 Rb 0.83333333333333 0.66666666666667 0.58468345283978 85.468 > 5 21 Rb 0.33333333333333 0.16666666666667 0.08468345283978 85.468 > 6 22 Rb 0.83333333333333 0.16666666666667 0.08468345283978 85.468 > 6 23 Rb 0.33333333333333 0.66666666666667 0.08468345283978 85.468 > 6 24 Rb 0.83333333333333 0.66666666666667 0.08468345283978 85.468 > 6 25 Rb 0.00000000000000 0.35983154310831 0.22746803323677 85.468 > 7 26 Rb 0.50000000000000 0.35983154310831 0.22746803323677 85.468 > 7 27 Rb 0.00000000000000 0.85983154310831 0.22746803323677 85.468 > 7 28 Rb 0.50000000000000 0.85983154310831 0.22746803323677 85.468 > 7 29 Rb 0.00000000000000 0.29948543617390 0.88010076159159 85.468 > 8 30 Rb 0.50000000000000 0.29948543617390 0.88010076159159 85.468 > 8 31 Rb 0.00000000000000 0.79948543617390 0.88010076159159 85.468 > 8 32 Rb 0.50000000000000 0.79948543617390 0.88010076159159 85.468 > 8 33 Rb 0.00000000000000 0.20051456382610 0.38010076159159 85.468 > 9 34 Rb 0.50000000000000 0.20051456382610 0.38010076159159 85.468 > 9 35 Rb 0.00000000000000 0.70051456382610 0.38010076159159 85.468 > 9 36 Rb 0.50000000000000 0.70051456382610 0.38010076159159 85.468 > 9 37 Rb 0.14016845689169 0.00000000000000 0.72746803323677 85.468 > 10 38 Rb 0.64016845689169 0.00000000000000 0.72746803323677 85.468 > 10 39 Rb 0.14016845689169 0.50000000000000 0.72746803323677 85.468 > 10 40 Rb 0.64016845689169 0.50000000000000 0.72746803323677 85.468 > 10 41 Rb 0.00000000000000 0.14016845689169 0.72746803323677 85.468 > 11 42 Rb 0.50000000000000 0.14016845689169 0.72746803323677 85.468 > 11 43 Rb 0.00000000000000 0.64016845689169 0.72746803323677 85.468 > 11 44 Rb 0.50000000000000 0.64016845689169 0.72746803323677 85.468 > 11 45 Rb 0.20051456382610 0.00000000000000 0.38010076159159 85.468 > 12 46 Rb 0.70051456382610 0.00000000000000 0.38010076159159 85.468 > 12 47 Rb 0.20051456382610 0.50000000000000 0.38010076159159 85.468 > 12 48 Rb 0.70051456382610 0.50000000000000 0.38010076159159 85.468 > 12 49 Rb 0.16666666666667 0.33333333333333 0.08468345283978 85.468 > 13 50 Rb 0.66666666666667 0.33333333333333 0.08468345283978 85.468 > 13 51 Rb 0.16666666666667 0.83333333333333 0.08468345283978 85.468 > 13 52 Rb 0.66666666666667 0.83333333333333 0.08468345283978 85.468 > 13 53 Rb 0.16666666666667 0.33333333333333 0.58468345283978 85.468 > 14 54 Rb 0.66666666666667 0.33333333333333 0.58468345283978 85.468 > 14 55 Rb 0.16666666666667 0.83333333333333 0.58468345283978 85.468 > 14 56 Rb 0.66666666666667 0.83333333333333 0.58468345283978 85.468 > 14 57 Rb 0.29948543617390 0.00000000000000 0.88010076159159 85.468 > 15 58 Rb 0.79948543617390 0.00000000000000 0.88010076159159 85.468 > 15 59 Rb 0.29948543617390 0.50000000000000 0.88010076159159 85.468 > 15 60 Rb 0.79948543617390 0.50000000000000 0.88010076159159 85.468 > 15 61 Rb 0.35983154310831 0.00000000000000 0.22746803323677 85.468 > 16 62 Rb 0.85983154310831 0.00000000000000 0.22746803323677 85.468 > 16 63 Rb 0.35983154310831 0.50000000000000 0.22746803323677 85.468 > 16 64 Rb 0.85983154310831 0.50000000000000 0.22746803323677 85.468 > 16 *65 Sn 0.00000000000000 0.00000000000000 0.00575462758953 118.710 > 17 66 Sn 0.50000000000000 0.00000000000000 0.00575462758953 118.710 > 17 67 Sn 0.00000000000000 0.50000000000000 0.00575462758953 118.710 > 17 68 Sn 0.50000000000000 0.50000000000000 0.00575462758953 118.710 > 17 69 Sn 0.00000000000000 0.00000000000000 0.50575462758953 118.710 > 18 70 Sn 0.50000000000000 0.00000000000000 0.50575462758953 118.710 > 18 71 Sn 0.00000000000000 0.50000000000000 0.50575462758953 118.710 > 18 72 Sn 0.50000000000000 0.50000000000000 0.50575462758953 118.710 > 18 *73 O 0.12741426352771 0.12741426352771 0.04643407681011 15.999 > 19 74 O 0.62741426352771 0.12741426352771 0.04643407681011 15.999 > 19 75 O 0.12741426352771 0.62741426352771 0.04643407681011 15.999 > 19 76 O 0.62741426352771 0.62741426352771 0.04643407681011 15.999 > 19 77 O 0.37258573647229 0.37258573647229 0.54643407681011 15.999 > 20 78 O 0.87258573647229 0.37258573647229 0.54643407681011 15.999 > 20 79 O 0.37258573647229 0.87258573647229 0.54643407681011 15.999 > 20 80 O 0.87258573647229 0.87258573647229 0.54643407681011 15.999 > 20 *81 O 0.33333333333333 0.16666666666667 0.77067823728245 15.999 > 21 82 O 0.83333333333333 0.16666666666667 0.77067823728245 15.999 > 21 83 O 0.33333333333333 0.66666666666667 0.77067823728245 15.999 > 21 84 O 0.83333333333333 0.66666666666667 0.77067823728245 15.999 > 21 *85 O 0.00000000000000 0.00000000000000 0.87591467725062 15.999 > 22 86 O 0.50000000000000 0.00000000000000 0.87591467725062 15.999 > 22 87 O 0.00000000000000 0.50000000000000 0.87591467725062 15.999 > 22 88 O 0.50000000000000 0.50000000000000 0.87591467725062 15.999 > 22 89 O 0.00000000000000 0.00000000000000 0.37591467725062 15.999 > 23 90 O 0.50000000000000 0.00000000000000 0.37591467725062 15.999 > 23 91 O 0.00000000000000 0.50000000000000 0.37591467725062 15.999 > 23 92 O 0.50000000000000 0.50000000000000 0.37591467725062 15.999 > 23 93 O 0.33333333333333 0.16666666666667 0.27067823728245 15.999 > 24 94 O 0.83333333333333 0.16666666666667 0.27067823728245 15.999 > 24 95 O 0.33333333333333 0.66666666666667 0.27067823728245 15.999 > 24 96 O 0.83333333333333 0.66666666666667 0.27067823728245 15.999 > 24 97 O 0.00000000000000 0.37258573647229 0.04643407681011 15.999 > 25 98 O 0.50000000000000 0.37258573647229 0.04643407681011 15.999 > 25 99 O 0.00000000000000 0.87258573647229 0.04643407681011 15.999 > 25 100 O 0.50000000000000 0.87258573647229 0.04643407681011 15.999 > 25 101 O 0.12741426352771 0.00000000000000 0.54643407681011 15.999 > 26 102 O 0.62741426352771 0.00000000000000 0.54643407681011 15.999 > 26 103 O 0.12741426352771 0.50000000000000 0.54643407681011 15.999 > 26 104 O 0.62741426352771 0.50000000000000 0.54643407681011 15.999 > 26 105 O 0.00000000000000 0.12741426352771 0.54643407681011 15.999 > 27 106 O 0.50000000000000 0.12741426352771 0.54643407681011 15.999 > 27 107 O 0.00000000000000 0.62741426352771 0.54643407681011 15.999 > 27 108 O 0.50000000000000 0.62741426352771 0.54643407681011 15.999 > 27 109 O 0.16666666666667 0.33333333333333 0.27067823728245 15.999 > 28 110 O 0.66666666666667 0.33333333333333 0.27067823728245 15.999 > 28 111 O 0.16666666666667 0.83333333333333 0.27067823728245 15.999 > 28 112 O 0.66666666666667 0.83333333333333 0.27067823728245 15.999 > 28 113 O 0.16666666666667 0.33333333333333 0.77067823728245 15.999 > 29 114 O 0.66666666666667 0.33333333333333 0.77067823728245 15.999 > 29 115 O 0.16666666666667 0.83333333333333 0.77067823728245 15.999 > 29 116 O 0.66666666666667 0.83333333333333 0.77067823728245 15.999 > 29 117 O 0.37258573647229 0.00000000000000 0.04643407681011 15.999 > 30 118 O 0.87258573647229 0.00000000000000 0.04643407681011 15.999 > 30 119 O 0.37258573647229 0.50000000000000 0.04643407681011 15.999 > 30 120 O 0.87258573647229 0.50000000000000 0.04643407681011 15.999 > 30 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.3337223 -0.0000000 0.0000000 0.0000000 3.3337223 0.0000000 0.0000000 0.0000000 3.3919730 -------------------------- Born effective charges -------------------------- 1 Rb 1.1507375 -0.0802254 0.0613381 -0.0802254 1.0581012 0.1062407 0.0106829 0.0185034 1.1135667 2 Rb 1.0242657 0.0954202 -0.1140601 0.0954202 1.1344474 -0.1975579 -0.1104468 -0.1912995 1.1170084 3 Rb 1.0242657 0.0954202 0.1140601 0.0954202 1.1344474 0.1975579 0.1104468 0.1912995 1.1170084 4 Rb 1.1507375 -0.0802254 -0.0613381 -0.0802254 1.0581012 -0.1062407 -0.0106829 -0.0185034 1.1135667 5 Rb 1.1718685 0.0584874 -0.0000000 -0.0584874 1.1718685 0.0000000 0.0000000 -0.0000000 1.2151681 6 Rb 1.1718685 -0.0584874 -0.0000000 0.0584874 1.1718685 0.0000000 0.0000000 -0.0000000 1.2151681 7 Rb 1.1507375 0.0802254 0.0613381 0.0802254 1.0581012 -0.1062407 0.0106829 -0.0185034 1.1135667 8 Rb 1.0242657 -0.0954202 -0.1140601 -0.0954202 1.1344474 0.1975579 -0.1104468 0.1912995 1.1170084 9 Rb 1.0242657 -0.0954202 0.1140601 -0.0954202 1.1344474 -0.1975579 0.1104468 -0.1912995 1.1170084 10 Rb 1.0117830 -0.0000000 0.1226762 -0.0000000 1.1970556 0.0000000 0.0213659 0.0000000 1.1135667 11 Rb 1.1507375 0.0802254 -0.0613381 0.0802254 1.0581012 0.1062407 -0.0106829 0.0185034 1.1135667 12 Rb 1.1895382 -0.0000000 -0.2281202 -0.0000000 0.9691748 0.0000000 -0.2208937 -0.0000000 1.1170084 13 Rb 1.1718685 0.0584874 -0.0000000 -0.0584874 1.1718685 0.0000000 0.0000000 -0.0000000 1.2151681 14 Rb 1.1718685 -0.0584874 -0.0000000 0.0584874 1.1718685 0.0000000 0.0000000 -0.0000000 1.2151681 15 Rb 1.1895382 -0.0000000 0.2281202 -0.0000000 0.9691748 0.0000000 0.2208937 0.0000000 1.1170084 16 Rb 1.0117830 -0.0000000 -0.1226762 -0.0000000 1.1970556 0.0000000 -0.0213659 -0.0000000 1.1135667 17 Sn 2.6055478 -0.0000000 -0.0000000 -0.0000000 2.6055478 0.0000000 0.0000000 -0.0000000 2.8255825 18 Sn 2.6055478 -0.0000000 -0.0000000 -0.0000000 2.6055478 0.0000000 0.0000000 -0.0000000 2.8255825 19 O -1.5822940 -0.4212226 -0.1524780 -0.4212226 -2.0686799 -0.2640997 -0.1661490 -0.2877786 -1.8786849 20 O -1.5822940 -0.4212226 0.1524780 -0.4212226 -2.0686799 0.2640997 0.1661490 0.2877786 -1.8786849 21 O -2.2267431 0.0200128 -0.0000000 -0.0200128 -2.2267431 0.0000000 0.0000000 -0.0000000 -1.9368630 22 O -1.5706653 0.0000000 -0.0000000 -0.0000000 -1.5706653 0.0000000 0.0000000 -0.0000000 -2.4378633 23 O -1.5706653 0.0000000 -0.0000000 -0.0000000 -1.5706653 0.0000000 0.0000000 -0.0000000 -2.4378633 24 O -2.2267431 -0.0200128 -0.0000000 0.0200128 -2.2267431 0.0000000 0.0000000 -0.0000000 -1.9368630 25 O -1.5822940 0.4212226 -0.1524780 0.4212226 -2.0686799 0.2640997 -0.1661490 0.2877786 -1.8786849 26 O -2.3118729 0.0000000 -0.3049560 -0.0000000 -1.3391011 0.0000000 -0.3322981 -0.0000000 -1.8786849 27 O -1.5822940 0.4212226 0.1524780 0.4212226 -2.0686799 -0.2640997 0.1661490 -0.2877786 -1.8786849 28 O -2.2267431 0.0200128 -0.0000000 -0.0200128 -2.2267431 0.0000000 0.0000000 -0.0000000 -1.9368630 29 O -2.2267431 -0.0200128 -0.0000000 0.0200128 -2.2267431 0.0000000 0.0000000 -0.0000000 -1.9368630 30 O -2.3118729 0.0000000 0.3049560 -0.0000000 -1.3391011 0.0000000 0.3322981 0.0000000 -1.8786849 ---------------------------------------------------------------------------- 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: 360/360 Permutation basis: 16560/16560 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1450 Number of blocks in projector: 782 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 660 Use submatrix version of eigh solver. (1) Block: 500 / 660 (2) Block: 250 / 500 (2) 238 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 24 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 488 eigenvectors found. (1) Block: 660 / 660 (1) 152 eigenvectors found. (1) Complementary block size: 20 (1) Compute compressed projector. (1) Use standard solver. (1) 8 eigenvectors found. --- Eigsh_solver_block: 2 / 3 --- Block_size: 576 Use submatrix version of eigh solver. (1) Block: 576 / 576 (2) Block: 250 / 576 (2) 244 eigenvectors found. (2) Block: 500 / 576 (2) 244 eigenvectors found. (2) Block: 576 / 576 (2) 74 eigenvectors found. (2) Complementary block size: 14 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 570 eigenvectors found. (1) Complementary block size: 6 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 3 / 3 --- Block_size: 214 Use standard eigh solver. Tree of FC basis block matrices: - (1450, 1425), data: False |-- (214, 207), data: True |-- (576, 570), data: False |-- (576, 570), data: False |-- (576, 8), data: (576, 14) @ (14, 8) |-- (76, 74), data: True |-- (250, 244), data: True |-- (250, 244), data: True |-- (660, 648), data: False |-- (660, 8), data: (660, 20) @ (20, 8) |-- (160, 152), data: True |-- (500, 488), data: False |-- (500, 12), data: (500, 24) @ (24, 12) |-- (250, 238), data: True |-- (250, 238), data: True ----- Solver_atoms: 1 -- 120 / 120 Time (Solver_compr_matrix_reshape): 0.007 Solver_block: 100 / 320 - Time: 1.981 Solver_block: 200 / 320 - Time: 2.002 Solver_block: 300 / 320 - Time: 2.002 Solver_block: 320 / 320 - Time: 0.476 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 6.498 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) Permutation basis: 360/360 Permutation basis: 16560/16560 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1450 Number of blocks in projector: 782 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 660 Use submatrix version of eigh solver. (1) Block: 500 / 660 (2) Block: 250 / 500 (2) 238 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 24 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 488 eigenvectors found. (1) Block: 660 / 660 (1) 152 eigenvectors found. (1) Complementary block size: 20 (1) Compute compressed projector. (1) Use standard solver. (1) 8 eigenvectors found. --- Eigsh_solver_block: 2 / 3 --- Block_size: 576 Use submatrix version of eigh solver. (1) Block: 576 / 576 (2) Block: 250 / 576 (2) 244 eigenvectors found. (2) Block: 500 / 576 (2) 244 eigenvectors found. (2) Block: 576 / 576 (2) 74 eigenvectors found. (2) Complementary block size: 14 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 570 eigenvectors found. (1) Complementary block size: 6 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 3 / 3 --- Block_size: 214 Use standard eigh solver. Tree of FC basis block matrices: - (1450, 1425), data: False |-- (214, 207), data: True |-- (576, 570), data: False |-- (576, 570), data: False |-- (576, 8), data: (576, 14) @ (14, 8) |-- (76, 74), data: True |-- (250, 244), data: True |-- (250, 244), data: True |-- (660, 648), data: False |-- (660, 8), data: (660, 20) @ (20, 8) |-- (160, 152), data: True |-- (500, 488), data: False |-- (500, 12), data: (500, 24) @ (24, 12) |-- (250, 238), data: True |-- (250, 238), 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 2026-01-09 01:28:10]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 01:28:10]------------------------- 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: P6_3cm (185) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.395634160148962 0.000000000000000 0.000000000000000 b -3.697817080074481 6.404807059784992 0.000000000000000 c 0.000000000000000 0.000000000000000 15.585388580000000 Atomic positions (fractional): 1 Rb 0.28033691378337 0.28033691378337 0.22746803323677 85.468 2 Rb 0.40102912765221 0.40102912765221 0.88010076159159 85.468 3 Rb 0.59897087234779 0.59897087234779 0.38010076159159 85.468 4 Rb 0.71966308621663 0.71966308621663 0.72746803323677 85.468 5 Rb 0.66666666666667 0.33333333333333 0.58468345283978 85.468 6 Rb 0.66666666666667 0.33333333333333 0.08468345283978 85.468 7 Rb 0.00000000000000 0.71966308621663 0.22746803323677 85.468 8 Rb 0.00000000000000 0.59897087234779 0.88010076159159 85.468 9 Rb 0.00000000000000 0.40102912765221 0.38010076159159 85.468 10 Rb 0.28033691378337 0.00000000000000 0.72746803323677 85.468 11 Rb 0.00000000000000 0.28033691378337 0.72746803323677 85.468 12 Rb 0.40102912765221 0.00000000000000 0.38010076159159 85.468 13 Rb 0.33333333333333 0.66666666666667 0.08468345283978 85.468 14 Rb 0.33333333333333 0.66666666666667 0.58468345283978 85.468 15 Rb 0.59897087234779 0.00000000000000 0.88010076159159 85.468 16 Rb 0.71966308621663 0.00000000000000 0.22746803323677 85.468 17 Sn 0.00000000000000 0.00000000000000 0.00575462758953 118.710 18 Sn 0.00000000000000 0.00000000000000 0.50575462758953 118.710 19 O 0.25482852705542 0.25482852705542 0.04643407681011 15.999 20 O 0.74517147294457 0.74517147294457 0.54643407681011 15.999 21 O 0.66666666666667 0.33333333333333 0.77067823728245 15.999 22 O 0.00000000000000 0.00000000000000 0.87591467725062 15.999 23 O 0.00000000000000 0.00000000000000 0.37591467725062 15.999 24 O 0.66666666666667 0.33333333333333 0.27067823728245 15.999 25 O 0.00000000000000 0.74517147294457 0.04643407681011 15.999 26 O 0.25482852705542 0.00000000000000 0.54643407681011 15.999 27 O 0.00000000000000 0.25482852705542 0.54643407681011 15.999 28 O 0.33333333333333 0.66666666666667 0.27067823728245 15.999 29 O 0.33333333333333 0.66666666666667 0.77067823728245 15.999 30 O 0.74517147294457 0.00000000000000 0.04643407681011 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.791268320297924 0.000000000000000 0.000000000000000 b -7.395634160148962 12.809614119569984 0.000000000000000 c 0.000000000000000 0.000000000000000 15.585388580000000 Atomic positions (fractional): 1 Rb 0.14016845689169 0.14016845689169 0.22746803323677 85.468 > 1 2 Rb 0.64016845689169 0.14016845689169 0.22746803323677 85.468 > 1 3 Rb 0.14016845689169 0.64016845689169 0.22746803323677 85.468 > 1 4 Rb 0.64016845689169 0.64016845689169 0.22746803323677 85.468 > 1 5 Rb 0.20051456382610 0.20051456382610 0.88010076159159 85.468 > 5 6 Rb 0.70051456382610 0.20051456382610 0.88010076159159 85.468 > 5 7 Rb 0.20051456382610 0.70051456382610 0.88010076159159 85.468 > 5 8 Rb 0.70051456382610 0.70051456382610 0.88010076159159 85.468 > 5 9 Rb 0.29948543617390 0.29948543617390 0.38010076159159 85.468 > 9 10 Rb 0.79948543617390 0.29948543617390 0.38010076159159 85.468 > 9 11 Rb 0.29948543617390 0.79948543617390 0.38010076159159 85.468 > 9 12 Rb 0.79948543617390 0.79948543617390 0.38010076159159 85.468 > 9 13 Rb 0.35983154310831 0.35983154310831 0.72746803323677 85.468 > 13 14 Rb 0.85983154310831 0.35983154310831 0.72746803323677 85.468 > 13 15 Rb 0.35983154310831 0.85983154310831 0.72746803323677 85.468 > 13 16 Rb 0.85983154310831 0.85983154310831 0.72746803323677 85.468 > 13 17 Rb 0.33333333333333 0.16666666666667 0.58468345283978 85.468 > 17 18 Rb 0.83333333333333 0.16666666666667 0.58468345283978 85.468 > 17 19 Rb 0.33333333333333 0.66666666666667 0.58468345283978 85.468 > 17 20 Rb 0.83333333333333 0.66666666666667 0.58468345283978 85.468 > 17 21 Rb 0.33333333333333 0.16666666666667 0.08468345283978 85.468 > 21 22 Rb 0.83333333333333 0.16666666666667 0.08468345283978 85.468 > 21 23 Rb 0.33333333333333 0.66666666666667 0.08468345283978 85.468 > 21 24 Rb 0.83333333333333 0.66666666666667 0.08468345283978 85.468 > 21 25 Rb 0.00000000000000 0.35983154310831 0.22746803323677 85.468 > 25 26 Rb 0.50000000000000 0.35983154310831 0.22746803323677 85.468 > 25 27 Rb 0.00000000000000 0.85983154310831 0.22746803323677 85.468 > 25 28 Rb 0.50000000000000 0.85983154310831 0.22746803323677 85.468 > 25 29 Rb 0.00000000000000 0.29948543617390 0.88010076159159 85.468 > 29 30 Rb 0.50000000000000 0.29948543617390 0.88010076159159 85.468 > 29 31 Rb 0.00000000000000 0.79948543617390 0.88010076159159 85.468 > 29 32 Rb 0.50000000000000 0.79948543617390 0.88010076159159 85.468 > 29 33 Rb 0.00000000000000 0.20051456382610 0.38010076159159 85.468 > 33 34 Rb 0.50000000000000 0.20051456382610 0.38010076159159 85.468 > 33 35 Rb 0.00000000000000 0.70051456382610 0.38010076159159 85.468 > 33 36 Rb 0.50000000000000 0.70051456382610 0.38010076159159 85.468 > 33 37 Rb 0.14016845689169 0.00000000000000 0.72746803323677 85.468 > 37 38 Rb 0.64016845689169 0.00000000000000 0.72746803323677 85.468 > 37 39 Rb 0.14016845689169 0.50000000000000 0.72746803323677 85.468 > 37 40 Rb 0.64016845689169 0.50000000000000 0.72746803323677 85.468 > 37 41 Rb 0.00000000000000 0.14016845689169 0.72746803323677 85.468 > 41 42 Rb 0.50000000000000 0.14016845689169 0.72746803323677 85.468 > 41 43 Rb 0.00000000000000 0.64016845689169 0.72746803323677 85.468 > 41 44 Rb 0.50000000000000 0.64016845689169 0.72746803323677 85.468 > 41 45 Rb 0.20051456382610 0.00000000000000 0.38010076159159 85.468 > 45 46 Rb 0.70051456382610 0.00000000000000 0.38010076159159 85.468 > 45 47 Rb 0.20051456382610 0.50000000000000 0.38010076159159 85.468 > 45 48 Rb 0.70051456382610 0.50000000000000 0.38010076159159 85.468 > 45 49 Rb 0.16666666666667 0.33333333333333 0.08468345283978 85.468 > 49 50 Rb 0.66666666666667 0.33333333333333 0.08468345283978 85.468 > 49 51 Rb 0.16666666666667 0.83333333333333 0.08468345283978 85.468 > 49 52 Rb 0.66666666666667 0.83333333333333 0.08468345283978 85.468 > 49 53 Rb 0.16666666666667 0.33333333333333 0.58468345283978 85.468 > 53 54 Rb 0.66666666666667 0.33333333333333 0.58468345283978 85.468 > 53 55 Rb 0.16666666666667 0.83333333333333 0.58468345283978 85.468 > 53 56 Rb 0.66666666666667 0.83333333333333 0.58468345283978 85.468 > 53 57 Rb 0.29948543617390 0.00000000000000 0.88010076159159 85.468 > 57 58 Rb 0.79948543617390 0.00000000000000 0.88010076159159 85.468 > 57 59 Rb 0.29948543617390 0.50000000000000 0.88010076159159 85.468 > 57 60 Rb 0.79948543617390 0.50000000000000 0.88010076159159 85.468 > 57 61 Rb 0.35983154310831 0.00000000000000 0.22746803323677 85.468 > 61 62 Rb 0.85983154310831 0.00000000000000 0.22746803323677 85.468 > 61 63 Rb 0.35983154310831 0.50000000000000 0.22746803323677 85.468 > 61 64 Rb 0.85983154310831 0.50000000000000 0.22746803323677 85.468 > 61 65 Sn 0.00000000000000 0.00000000000000 0.00575462758953 118.710 > 65 66 Sn 0.50000000000000 0.00000000000000 0.00575462758953 118.710 > 65 67 Sn 0.00000000000000 0.50000000000000 0.00575462758953 118.710 > 65 68 Sn 0.50000000000000 0.50000000000000 0.00575462758953 118.710 > 65 69 Sn 0.00000000000000 0.00000000000000 0.50575462758953 118.710 > 69 70 Sn 0.50000000000000 0.00000000000000 0.50575462758953 118.710 > 69 71 Sn 0.00000000000000 0.50000000000000 0.50575462758953 118.710 > 69 72 Sn 0.50000000000000 0.50000000000000 0.50575462758953 118.710 > 69 73 O 0.12741426352771 0.12741426352771 0.04643407681011 15.999 > 73 74 O 0.62741426352771 0.12741426352771 0.04643407681011 15.999 > 73 75 O 0.12741426352771 0.62741426352771 0.04643407681011 15.999 > 73 76 O 0.62741426352771 0.62741426352771 0.04643407681011 15.999 > 73 77 O 0.37258573647229 0.37258573647229 0.54643407681011 15.999 > 77 78 O 0.87258573647229 0.37258573647229 0.54643407681011 15.999 > 77 79 O 0.37258573647229 0.87258573647229 0.54643407681011 15.999 > 77 80 O 0.87258573647229 0.87258573647229 0.54643407681011 15.999 > 77 81 O 0.33333333333333 0.16666666666667 0.77067823728245 15.999 > 81 82 O 0.83333333333333 0.16666666666667 0.77067823728245 15.999 > 81 83 O 0.33333333333333 0.66666666666667 0.77067823728245 15.999 > 81 84 O 0.83333333333333 0.66666666666667 0.77067823728245 15.999 > 81 85 O 0.00000000000000 0.00000000000000 0.87591467725062 15.999 > 85 86 O 0.50000000000000 0.00000000000000 0.87591467725062 15.999 > 85 87 O 0.00000000000000 0.50000000000000 0.87591467725062 15.999 > 85 88 O 0.50000000000000 0.50000000000000 0.87591467725062 15.999 > 85 89 O 0.00000000000000 0.00000000000000 0.37591467725062 15.999 > 89 90 O 0.50000000000000 0.00000000000000 0.37591467725062 15.999 > 89 91 O 0.00000000000000 0.50000000000000 0.37591467725062 15.999 > 89 92 O 0.50000000000000 0.50000000000000 0.37591467725062 15.999 > 89 93 O 0.33333333333333 0.16666666666667 0.27067823728245 15.999 > 93 94 O 0.83333333333333 0.16666666666667 0.27067823728245 15.999 > 93 95 O 0.33333333333333 0.66666666666667 0.27067823728245 15.999 > 93 96 O 0.83333333333333 0.66666666666667 0.27067823728245 15.999 > 93 97 O 0.00000000000000 0.37258573647229 0.04643407681011 15.999 > 97 98 O 0.50000000000000 0.37258573647229 0.04643407681011 15.999 > 97 99 O 0.00000000000000 0.87258573647229 0.04643407681011 15.999 > 97 100 O 0.50000000000000 0.87258573647229 0.04643407681011 15.999 > 97 101 O 0.12741426352771 0.00000000000000 0.54643407681011 15.999 > 101 102 O 0.62741426352771 0.00000000000000 0.54643407681011 15.999 > 101 103 O 0.12741426352771 0.50000000000000 0.54643407681011 15.999 > 101 104 O 0.62741426352771 0.50000000000000 0.54643407681011 15.999 > 101 105 O 0.00000000000000 0.12741426352771 0.54643407681011 15.999 > 105 106 O 0.50000000000000 0.12741426352771 0.54643407681011 15.999 > 105 107 O 0.00000000000000 0.62741426352771 0.54643407681011 15.999 > 105 108 O 0.50000000000000 0.62741426352771 0.54643407681011 15.999 > 105 109 O 0.16666666666667 0.33333333333333 0.27067823728245 15.999 > 109 110 O 0.66666666666667 0.33333333333333 0.27067823728245 15.999 > 109 111 O 0.16666666666667 0.83333333333333 0.27067823728245 15.999 > 109 112 O 0.66666666666667 0.83333333333333 0.27067823728245 15.999 > 109 113 O 0.16666666666667 0.33333333333333 0.77067823728245 15.999 > 113 114 O 0.66666666666667 0.33333333333333 0.77067823728245 15.999 > 113 115 O 0.16666666666667 0.83333333333333 0.77067823728245 15.999 > 113 116 O 0.66666666666667 0.83333333333333 0.77067823728245 15.999 > 113 117 O 0.37258573647229 0.00000000000000 0.04643407681011 15.999 > 117 118 O 0.87258573647229 0.00000000000000 0.04643407681011 15.999 > 117 119 O 0.37258573647229 0.50000000000000 0.04643407681011 15.999 > 117 120 O 0.87258573647229 0.50000000000000 0.04643407681011 15.999 > 117 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.3337223 -0.0000000 0.0000000 0.0000000 3.3337223 0.0000000 0.0000000 0.0000000 3.3919730 -------------------------- Born effective charges -------------------------- 1 Rb 1.1507375 -0.0802254 0.0613381 -0.0802254 1.0581012 0.1062407 0.0106829 0.0185034 1.1135667 2 Rb 1.0242657 0.0954202 -0.1140601 0.0954202 1.1344474 -0.1975579 -0.1104468 -0.1912995 1.1170084 3 Rb 1.0242657 0.0954202 0.1140601 0.0954202 1.1344474 0.1975579 0.1104468 0.1912995 1.1170084 4 Rb 1.1507375 -0.0802254 -0.0613381 -0.0802254 1.0581012 -0.1062407 -0.0106829 -0.0185034 1.1135667 5 Rb 1.1718685 0.0584874 -0.0000000 -0.0584874 1.1718685 0.0000000 0.0000000 -0.0000000 1.2151681 6 Rb 1.1718685 -0.0584874 -0.0000000 0.0584874 1.1718685 0.0000000 0.0000000 -0.0000000 1.2151681 7 Rb 1.1507375 0.0802254 0.0613381 0.0802254 1.0581012 -0.1062407 0.0106829 -0.0185034 1.1135667 8 Rb 1.0242657 -0.0954202 -0.1140601 -0.0954202 1.1344474 0.1975579 -0.1104468 0.1912995 1.1170084 9 Rb 1.0242657 -0.0954202 0.1140601 -0.0954202 1.1344474 -0.1975579 0.1104468 -0.1912995 1.1170084 10 Rb 1.0117830 -0.0000000 0.1226762 -0.0000000 1.1970556 0.0000000 0.0213659 0.0000000 1.1135667 11 Rb 1.1507375 0.0802254 -0.0613381 0.0802254 1.0581012 0.1062407 -0.0106829 0.0185034 1.1135667 12 Rb 1.1895382 -0.0000000 -0.2281202 -0.0000000 0.9691748 0.0000000 -0.2208937 -0.0000000 1.1170084 13 Rb 1.1718685 0.0584874 -0.0000000 -0.0584874 1.1718685 0.0000000 0.0000000 -0.0000000 1.2151681 14 Rb 1.1718685 -0.0584874 -0.0000000 0.0584874 1.1718685 0.0000000 0.0000000 -0.0000000 1.2151681 15 Rb 1.1895382 -0.0000000 0.2281202 -0.0000000 0.9691748 0.0000000 0.2208937 0.0000000 1.1170084 16 Rb 1.0117830 -0.0000000 -0.1226762 -0.0000000 1.1970556 0.0000000 -0.0213659 -0.0000000 1.1135667 17 Sn 2.6055478 -0.0000000 -0.0000000 -0.0000000 2.6055478 0.0000000 0.0000000 -0.0000000 2.8255825 18 Sn 2.6055478 -0.0000000 -0.0000000 -0.0000000 2.6055478 0.0000000 0.0000000 -0.0000000 2.8255825 19 O -1.5822940 -0.4212226 -0.1524780 -0.4212226 -2.0686799 -0.2640997 -0.1661490 -0.2877786 -1.8786849 20 O -1.5822940 -0.4212226 0.1524780 -0.4212226 -2.0686799 0.2640997 0.1661490 0.2877786 -1.8786849 21 O -2.2267431 0.0200128 -0.0000000 -0.0200128 -2.2267431 0.0000000 0.0000000 -0.0000000 -1.9368630 22 O -1.5706653 0.0000000 -0.0000000 -0.0000000 -1.5706653 0.0000000 0.0000000 -0.0000000 -2.4378633 23 O -1.5706653 0.0000000 -0.0000000 -0.0000000 -1.5706653 0.0000000 0.0000000 -0.0000000 -2.4378633 24 O -2.2267431 -0.0200128 -0.0000000 0.0200128 -2.2267431 0.0000000 0.0000000 -0.0000000 -1.9368630 25 O -1.5822940 0.4212226 -0.1524780 0.4212226 -2.0686799 0.2640997 -0.1661490 0.2877786 -1.8786849 26 O -2.3118729 0.0000000 -0.3049560 -0.0000000 -1.3391011 0.0000000 -0.3322981 -0.0000000 -1.8786849 27 O -1.5822940 0.4212226 0.1524780 0.4212226 -2.0686799 -0.2640997 0.1661490 -0.2877786 -1.8786849 28 O -2.2267431 0.0200128 -0.0000000 -0.0200128 -2.2267431 0.0000000 0.0000000 -0.0000000 -1.9368630 29 O -2.2267431 -0.0200128 -0.0000000 0.0200128 -2.2267431 0.0000000 0.0000000 -0.0000000 -1.9368630 30 O -2.3118729 0.0000000 0.3049560 -0.0000000 -1.3391011 0.0000000 0.3322981 0.0000000 -1.8786849 ---------------------------------------------------------------------------- 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[ 5, 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 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 65, 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[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 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[ 85, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 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: -0.00000082 (yzy) -0.00000082 (yzy) -0.00000082 (yyz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000023 (xy) -0.00000023 (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 2026-01-09 01:28:30]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 01:28:30]------------------------- 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: P6_3cm (185) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.395634160148962 0.000000000000000 0.000000000000000 b -3.697817080074481 6.404807059784992 0.000000000000000 c 0.000000000000000 0.000000000000000 15.585388580000000 Atomic positions (fractional): 1 Rb 0.28033691378337 0.28033691378337 0.22746803323677 85.468 2 Rb 0.40102912765221 0.40102912765221 0.88010076159159 85.468 3 Rb 0.59897087234779 0.59897087234779 0.38010076159159 85.468 4 Rb 0.71966308621663 0.71966308621663 0.72746803323677 85.468 5 Rb 0.66666666666667 0.33333333333333 0.58468345283978 85.468 6 Rb 0.66666666666667 0.33333333333333 0.08468345283978 85.468 7 Rb 0.00000000000000 0.71966308621663 0.22746803323677 85.468 8 Rb 0.00000000000000 0.59897087234779 0.88010076159159 85.468 9 Rb 0.00000000000000 0.40102912765221 0.38010076159159 85.468 10 Rb 0.28033691378337 0.00000000000000 0.72746803323677 85.468 11 Rb 0.00000000000000 0.28033691378337 0.72746803323677 85.468 12 Rb 0.40102912765221 0.00000000000000 0.38010076159159 85.468 13 Rb 0.33333333333333 0.66666666666667 0.08468345283978 85.468 14 Rb 0.33333333333333 0.66666666666667 0.58468345283978 85.468 15 Rb 0.59897087234779 0.00000000000000 0.88010076159159 85.468 16 Rb 0.71966308621663 0.00000000000000 0.22746803323677 85.468 17 Sn 0.00000000000000 0.00000000000000 0.00575462758953 118.710 18 Sn 0.00000000000000 0.00000000000000 0.50575462758953 118.710 19 O 0.25482852705542 0.25482852705542 0.04643407681011 15.999 20 O 0.74517147294457 0.74517147294457 0.54643407681011 15.999 21 O 0.66666666666667 0.33333333333333 0.77067823728245 15.999 22 O 0.00000000000000 0.00000000000000 0.87591467725062 15.999 23 O 0.00000000000000 0.00000000000000 0.37591467725062 15.999 24 O 0.66666666666667 0.33333333333333 0.27067823728245 15.999 25 O 0.00000000000000 0.74517147294457 0.04643407681011 15.999 26 O 0.25482852705542 0.00000000000000 0.54643407681011 15.999 27 O 0.00000000000000 0.25482852705542 0.54643407681011 15.999 28 O 0.33333333333333 0.66666666666667 0.27067823728245 15.999 29 O 0.33333333333333 0.66666666666667 0.77067823728245 15.999 30 O 0.74517147294457 0.00000000000000 0.04643407681011 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.791268320297924 0.000000000000000 0.000000000000000 b -7.395634160148962 12.809614119569984 0.000000000000000 c 0.000000000000000 0.000000000000000 15.585388580000000 Atomic positions (fractional): 1 Rb 0.14016845689169 0.14016845689169 0.22746803323677 85.468 > 1 2 Rb 0.64016845689169 0.14016845689169 0.22746803323677 85.468 > 1 3 Rb 0.14016845689169 0.64016845689169 0.22746803323677 85.468 > 1 4 Rb 0.64016845689169 0.64016845689169 0.22746803323677 85.468 > 1 5 Rb 0.20051456382610 0.20051456382610 0.88010076159159 85.468 > 5 6 Rb 0.70051456382610 0.20051456382610 0.88010076159159 85.468 > 5 7 Rb 0.20051456382610 0.70051456382610 0.88010076159159 85.468 > 5 8 Rb 0.70051456382610 0.70051456382610 0.88010076159159 85.468 > 5 9 Rb 0.29948543617390 0.29948543617390 0.38010076159159 85.468 > 9 10 Rb 0.79948543617390 0.29948543617390 0.38010076159159 85.468 > 9 11 Rb 0.29948543617390 0.79948543617390 0.38010076159159 85.468 > 9 12 Rb 0.79948543617390 0.79948543617390 0.38010076159159 85.468 > 9 13 Rb 0.35983154310831 0.35983154310831 0.72746803323677 85.468 > 13 14 Rb 0.85983154310831 0.35983154310831 0.72746803323677 85.468 > 13 15 Rb 0.35983154310831 0.85983154310831 0.72746803323677 85.468 > 13 16 Rb 0.85983154310831 0.85983154310831 0.72746803323677 85.468 > 13 17 Rb 0.33333333333333 0.16666666666667 0.58468345283978 85.468 > 17 18 Rb 0.83333333333333 0.16666666666667 0.58468345283978 85.468 > 17 19 Rb 0.33333333333333 0.66666666666667 0.58468345283978 85.468 > 17 20 Rb 0.83333333333333 0.66666666666667 0.58468345283978 85.468 > 17 21 Rb 0.33333333333333 0.16666666666667 0.08468345283978 85.468 > 21 22 Rb 0.83333333333333 0.16666666666667 0.08468345283978 85.468 > 21 23 Rb 0.33333333333333 0.66666666666667 0.08468345283978 85.468 > 21 24 Rb 0.83333333333333 0.66666666666667 0.08468345283978 85.468 > 21 25 Rb 0.00000000000000 0.35983154310831 0.22746803323677 85.468 > 25 26 Rb 0.50000000000000 0.35983154310831 0.22746803323677 85.468 > 25 27 Rb 0.00000000000000 0.85983154310831 0.22746803323677 85.468 > 25 28 Rb 0.50000000000000 0.85983154310831 0.22746803323677 85.468 > 25 29 Rb 0.00000000000000 0.29948543617390 0.88010076159159 85.468 > 29 30 Rb 0.50000000000000 0.29948543617390 0.88010076159159 85.468 > 29 31 Rb 0.00000000000000 0.79948543617390 0.88010076159159 85.468 > 29 32 Rb 0.50000000000000 0.79948543617390 0.88010076159159 85.468 > 29 33 Rb 0.00000000000000 0.20051456382610 0.38010076159159 85.468 > 33 34 Rb 0.50000000000000 0.20051456382610 0.38010076159159 85.468 > 33 35 Rb 0.00000000000000 0.70051456382610 0.38010076159159 85.468 > 33 36 Rb 0.50000000000000 0.70051456382610 0.38010076159159 85.468 > 33 37 Rb 0.14016845689169 0.00000000000000 0.72746803323677 85.468 > 37 38 Rb 0.64016845689169 0.00000000000000 0.72746803323677 85.468 > 37 39 Rb 0.14016845689169 0.50000000000000 0.72746803323677 85.468 > 37 40 Rb 0.64016845689169 0.50000000000000 0.72746803323677 85.468 > 37 41 Rb 0.00000000000000 0.14016845689169 0.72746803323677 85.468 > 41 42 Rb 0.50000000000000 0.14016845689169 0.72746803323677 85.468 > 41 43 Rb 0.00000000000000 0.64016845689169 0.72746803323677 85.468 > 41 44 Rb 0.50000000000000 0.64016845689169 0.72746803323677 85.468 > 41 45 Rb 0.20051456382610 0.00000000000000 0.38010076159159 85.468 > 45 46 Rb 0.70051456382610 0.00000000000000 0.38010076159159 85.468 > 45 47 Rb 0.20051456382610 0.50000000000000 0.38010076159159 85.468 > 45 48 Rb 0.70051456382610 0.50000000000000 0.38010076159159 85.468 > 45 49 Rb 0.16666666666667 0.33333333333333 0.08468345283978 85.468 > 49 50 Rb 0.66666666666667 0.33333333333333 0.08468345283978 85.468 > 49 51 Rb 0.16666666666667 0.83333333333333 0.08468345283978 85.468 > 49 52 Rb 0.66666666666667 0.83333333333333 0.08468345283978 85.468 > 49 53 Rb 0.16666666666667 0.33333333333333 0.58468345283978 85.468 > 53 54 Rb 0.66666666666667 0.33333333333333 0.58468345283978 85.468 > 53 55 Rb 0.16666666666667 0.83333333333333 0.58468345283978 85.468 > 53 56 Rb 0.66666666666667 0.83333333333333 0.58468345283978 85.468 > 53 57 Rb 0.29948543617390 0.00000000000000 0.88010076159159 85.468 > 57 58 Rb 0.79948543617390 0.00000000000000 0.88010076159159 85.468 > 57 59 Rb 0.29948543617390 0.50000000000000 0.88010076159159 85.468 > 57 60 Rb 0.79948543617390 0.50000000000000 0.88010076159159 85.468 > 57 61 Rb 0.35983154310831 0.00000000000000 0.22746803323677 85.468 > 61 62 Rb 0.85983154310831 0.00000000000000 0.22746803323677 85.468 > 61 63 Rb 0.35983154310831 0.50000000000000 0.22746803323677 85.468 > 61 64 Rb 0.85983154310831 0.50000000000000 0.22746803323677 85.468 > 61 65 Sn 0.00000000000000 0.00000000000000 0.00575462758953 118.710 > 65 66 Sn 0.50000000000000 0.00000000000000 0.00575462758953 118.710 > 65 67 Sn 0.00000000000000 0.50000000000000 0.00575462758953 118.710 > 65 68 Sn 0.50000000000000 0.50000000000000 0.00575462758953 118.710 > 65 69 Sn 0.00000000000000 0.00000000000000 0.50575462758953 118.710 > 69 70 Sn 0.50000000000000 0.00000000000000 0.50575462758953 118.710 > 69 71 Sn 0.00000000000000 0.50000000000000 0.50575462758953 118.710 > 69 72 Sn 0.50000000000000 0.50000000000000 0.50575462758953 118.710 > 69 73 O 0.12741426352771 0.12741426352771 0.04643407681011 15.999 > 73 74 O 0.62741426352771 0.12741426352771 0.04643407681011 15.999 > 73 75 O 0.12741426352771 0.62741426352771 0.04643407681011 15.999 > 73 76 O 0.62741426352771 0.62741426352771 0.04643407681011 15.999 > 73 77 O 0.37258573647229 0.37258573647229 0.54643407681011 15.999 > 77 78 O 0.87258573647229 0.37258573647229 0.54643407681011 15.999 > 77 79 O 0.37258573647229 0.87258573647229 0.54643407681011 15.999 > 77 80 O 0.87258573647229 0.87258573647229 0.54643407681011 15.999 > 77 81 O 0.33333333333333 0.16666666666667 0.77067823728245 15.999 > 81 82 O 0.83333333333333 0.16666666666667 0.77067823728245 15.999 > 81 83 O 0.33333333333333 0.66666666666667 0.77067823728245 15.999 > 81 84 O 0.83333333333333 0.66666666666667 0.77067823728245 15.999 > 81 85 O 0.00000000000000 0.00000000000000 0.87591467725062 15.999 > 85 86 O 0.50000000000000 0.00000000000000 0.87591467725062 15.999 > 85 87 O 0.00000000000000 0.50000000000000 0.87591467725062 15.999 > 85 88 O 0.50000000000000 0.50000000000000 0.87591467725062 15.999 > 85 89 O 0.00000000000000 0.00000000000000 0.37591467725062 15.999 > 89 90 O 0.50000000000000 0.00000000000000 0.37591467725062 15.999 > 89 91 O 0.00000000000000 0.50000000000000 0.37591467725062 15.999 > 89 92 O 0.50000000000000 0.50000000000000 0.37591467725062 15.999 > 89 93 O 0.33333333333333 0.16666666666667 0.27067823728245 15.999 > 93 94 O 0.83333333333333 0.16666666666667 0.27067823728245 15.999 > 93 95 O 0.33333333333333 0.66666666666667 0.27067823728245 15.999 > 93 96 O 0.83333333333333 0.66666666666667 0.27067823728245 15.999 > 93 97 O 0.00000000000000 0.37258573647229 0.04643407681011 15.999 > 97 98 O 0.50000000000000 0.37258573647229 0.04643407681011 15.999 > 97 99 O 0.00000000000000 0.87258573647229 0.04643407681011 15.999 > 97 100 O 0.50000000000000 0.87258573647229 0.04643407681011 15.999 > 97 101 O 0.12741426352771 0.00000000000000 0.54643407681011 15.999 > 101 102 O 0.62741426352771 0.00000000000000 0.54643407681011 15.999 > 101 103 O 0.12741426352771 0.50000000000000 0.54643407681011 15.999 > 101 104 O 0.62741426352771 0.50000000000000 0.54643407681011 15.999 > 101 105 O 0.00000000000000 0.12741426352771 0.54643407681011 15.999 > 105 106 O 0.50000000000000 0.12741426352771 0.54643407681011 15.999 > 105 107 O 0.00000000000000 0.62741426352771 0.54643407681011 15.999 > 105 108 O 0.50000000000000 0.62741426352771 0.54643407681011 15.999 > 105 109 O 0.16666666666667 0.33333333333333 0.27067823728245 15.999 > 109 110 O 0.66666666666667 0.33333333333333 0.27067823728245 15.999 > 109 111 O 0.16666666666667 0.83333333333333 0.27067823728245 15.999 > 109 112 O 0.66666666666667 0.83333333333333 0.27067823728245 15.999 > 109 113 O 0.16666666666667 0.33333333333333 0.77067823728245 15.999 > 113 114 O 0.66666666666667 0.33333333333333 0.77067823728245 15.999 > 113 115 O 0.16666666666667 0.83333333333333 0.77067823728245 15.999 > 113 116 O 0.66666666666667 0.83333333333333 0.77067823728245 15.999 > 113 117 O 0.37258573647229 0.00000000000000 0.04643407681011 15.999 > 117 118 O 0.87258573647229 0.00000000000000 0.04643407681011 15.999 > 117 119 O 0.37258573647229 0.50000000000000 0.04643407681011 15.999 > 117 120 O 0.87258573647229 0.50000000000000 0.04643407681011 15.999 > 117 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.3337223 -0.0000000 0.0000000 0.0000000 3.3337223 0.0000000 0.0000000 0.0000000 3.3919730 -------------------------- Born effective charges -------------------------- 1 Rb 1.1507375 -0.0802254 0.0613381 -0.0802254 1.0581012 0.1062407 0.0106829 0.0185034 1.1135667 2 Rb 1.0242657 0.0954202 -0.1140601 0.0954202 1.1344474 -0.1975579 -0.1104468 -0.1912995 1.1170084 3 Rb 1.0242657 0.0954202 0.1140601 0.0954202 1.1344474 0.1975579 0.1104468 0.1912995 1.1170084 4 Rb 1.1507375 -0.0802254 -0.0613381 -0.0802254 1.0581012 -0.1062407 -0.0106829 -0.0185034 1.1135667 5 Rb 1.1718685 0.0584874 -0.0000000 -0.0584874 1.1718685 0.0000000 0.0000000 -0.0000000 1.2151681 6 Rb 1.1718685 -0.0584874 -0.0000000 0.0584874 1.1718685 0.0000000 0.0000000 -0.0000000 1.2151681 7 Rb 1.1507375 0.0802254 0.0613381 0.0802254 1.0581012 -0.1062407 0.0106829 -0.0185034 1.1135667 8 Rb 1.0242657 -0.0954202 -0.1140601 -0.0954202 1.1344474 0.1975579 -0.1104468 0.1912995 1.1170084 9 Rb 1.0242657 -0.0954202 0.1140601 -0.0954202 1.1344474 -0.1975579 0.1104468 -0.1912995 1.1170084 10 Rb 1.0117830 -0.0000000 0.1226762 -0.0000000 1.1970556 0.0000000 0.0213659 0.0000000 1.1135667 11 Rb 1.1507375 0.0802254 -0.0613381 0.0802254 1.0581012 0.1062407 -0.0106829 0.0185034 1.1135667 12 Rb 1.1895382 -0.0000000 -0.2281202 -0.0000000 0.9691748 0.0000000 -0.2208937 -0.0000000 1.1170084 13 Rb 1.1718685 0.0584874 -0.0000000 -0.0584874 1.1718685 0.0000000 0.0000000 -0.0000000 1.2151681 14 Rb 1.1718685 -0.0584874 -0.0000000 0.0584874 1.1718685 0.0000000 0.0000000 -0.0000000 1.2151681 15 Rb 1.1895382 -0.0000000 0.2281202 -0.0000000 0.9691748 0.0000000 0.2208937 0.0000000 1.1170084 16 Rb 1.0117830 -0.0000000 -0.1226762 -0.0000000 1.1970556 0.0000000 -0.0213659 -0.0000000 1.1135667 17 Sn 2.6055478 -0.0000000 -0.0000000 -0.0000000 2.6055478 0.0000000 0.0000000 -0.0000000 2.8255825 18 Sn 2.6055478 -0.0000000 -0.0000000 -0.0000000 2.6055478 0.0000000 0.0000000 -0.0000000 2.8255825 19 O -1.5822940 -0.4212226 -0.1524780 -0.4212226 -2.0686799 -0.2640997 -0.1661490 -0.2877786 -1.8786849 20 O -1.5822940 -0.4212226 0.1524780 -0.4212226 -2.0686799 0.2640997 0.1661490 0.2877786 -1.8786849 21 O -2.2267431 0.0200128 -0.0000000 -0.0200128 -2.2267431 0.0000000 0.0000000 -0.0000000 -1.9368630 22 O -1.5706653 0.0000000 -0.0000000 -0.0000000 -1.5706653 0.0000000 0.0000000 -0.0000000 -2.4378633 23 O -1.5706653 0.0000000 -0.0000000 -0.0000000 -1.5706653 0.0000000 0.0000000 -0.0000000 -2.4378633 24 O -2.2267431 -0.0200128 -0.0000000 0.0200128 -2.2267431 0.0000000 0.0000000 -0.0000000 -1.9368630 25 O -1.5822940 0.4212226 -0.1524780 0.4212226 -2.0686799 0.2640997 -0.1661490 0.2877786 -1.8786849 26 O -2.3118729 0.0000000 -0.3049560 -0.0000000 -1.3391011 0.0000000 -0.3322981 -0.0000000 -1.8786849 27 O -1.5822940 0.4212226 0.1524780 0.4212226 -2.0686799 -0.2640997 0.1661490 -0.2877786 -1.8786849 28 O -2.2267431 0.0200128 -0.0000000 -0.0200128 -2.2267431 0.0000000 0.0000000 -0.0000000 -1.9368630 29 O -2.2267431 -0.0200128 -0.0000000 0.0200128 -2.2267431 0.0000000 0.0000000 -0.0000000 -1.9368630 30 O -2.3118729 0.0000000 0.3049560 -0.0000000 -1.3391011 0.0000000 0.3322981 0.0000000 -1.8786849 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000082 (yzy) -0.00000082 (yzy) -0.00000082 (yyz) 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 ... [ 8 8 3 ] 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: 0.46, Number of G-points: 309, Lambda: 0.09 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/20) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.935 ( -0.000 0.000 -0.000) 0.000 0.935 ( 0.000 0.000 0.000) 0.000 1.135 ( 0.000 0.000 -0.000) 0.000 1.135 ( -0.000 -0.000 0.000) 0.000 1.414 ( 0.000 -0.000 0.000) 0.000 1.414 ( -0.000 -0.000 -0.000) 0.000 1.615 ( -0.000 0.000 0.000) 0.000 1.615 ( 0.000 0.000 0.000) 0.000 1.653 ( -0.000 -0.000 -0.000) 0.000 1.682 ( 0.000 -0.000 -0.000) 0.000 1.711 ( 0.000 0.000 0.000) 0.000 1.799 ( 0.000 0.000 0.000) 0.000 1.922 ( 0.000 0.000 0.000) 0.000 1.922 ( -0.000 0.000 0.000) 0.000 1.972 ( -0.000 -0.000 0.000) 0.000 2.082 ( -0.000 -0.000 -0.000) 0.000 2.166 ( -0.000 0.000 -0.000) 0.000 2.166 ( 0.000 0.000 -0.000) 0.000 2.223 ( -0.000 -0.000 0.000) 0.000 2.223 ( -0.000 -0.000 0.000) 0.000 2.369 ( -0.000 -0.000 0.000) 0.000 2.376 ( 0.000 -0.000 0.000) 0.000 2.376 ( -0.000 -0.000 0.000) 0.000 2.465 ( 0.000 0.000 0.000) 0.000 2.465 ( 0.000 0.000 0.000) 0.000 2.554 ( 0.000 0.000 -0.000) 0.000 2.575 ( -0.000 -0.000 -0.000) 0.000 2.575 ( 0.000 -0.000 -0.000) 0.000 2.599 ( 0.000 -0.000 0.000) 0.000 2.599 ( -0.000 0.000 0.000) 0.000 2.733 ( 0.000 0.000 -0.000) 0.000 2.897 ( 0.000 0.000 0.000) 0.000 2.897 ( 0.000 -0.000 0.000) 0.000 3.114 ( 0.000 0.000 0.000) 0.000 3.114 ( 0.000 0.000 -0.000) 0.000 3.118 ( 0.000 0.000 -0.000) 0.000 3.166 ( -0.000 0.000 0.000) 0.000 3.277 ( 0.000 0.000 -0.000) 0.000 3.284 ( 0.000 0.000 0.000) 0.000 3.284 ( 0.000 -0.000 -0.000) 0.000 3.292 ( 0.000 0.000 -0.000) 0.000 3.292 ( 0.000 0.000 0.000) 0.000 3.365 ( 0.000 -0.000 0.000) 0.000 3.448 ( 0.000 0.000 0.000) 0.000 3.616 ( 0.000 0.000 0.000) 0.000 3.616 ( 0.000 0.000 0.000) 0.000 3.723 ( 0.000 0.000 -0.000) 0.000 3.836 ( 0.000 -0.000 -0.000) 0.000 3.836 ( 0.000 0.000 -0.000) 0.000 3.984 ( 0.000 0.000 0.000) 0.000 4.058 ( 0.000 -0.000 0.000) 0.000 4.187 ( 0.000 -0.000 -0.000) 0.000 4.363 ( 0.000 -0.000 0.000) 0.000 4.932 ( 0.000 -0.000 -0.000) 0.000 4.932 ( 0.000 0.000 0.000) 0.000 5.168 ( 0.000 -0.000 0.000) 0.000 5.168 ( 0.000 0.000 0.000) 0.000 5.664 ( -0.000 -0.000 0.000) 0.000 5.724 ( 0.000 -0.000 -0.000) 0.000 6.690 ( 0.000 -0.000 0.000) 0.000 6.690 ( 0.000 0.000 -0.000) 0.000 6.780 ( 0.000 -0.000 -0.000) 0.000 6.780 ( 0.000 -0.000 -0.000) 0.000 6.825 ( -0.000 -0.000 -0.000) 0.000 7.011 ( 0.000 -0.000 0.000) 0.000 7.011 ( 0.000 0.000 -0.000) 0.000 7.242 ( -0.000 -0.000 -0.000) 0.000 7.242 ( 0.000 0.000 -0.000) 0.000 7.611 ( 0.000 -0.000 -0.000) 0.000 7.611 ( 0.000 0.000 -0.000) 0.000 7.760 ( -0.000 -0.000 -0.000) 0.000 7.760 ( 0.000 -0.000 -0.000) 0.000 8.087 ( 0.000 0.000 0.000) 0.000 8.087 ( 0.000 0.000 0.000) 0.000 8.282 ( 0.000 -0.000 0.000) 0.000 8.320 ( 0.000 0.000 0.000) 0.000 8.320 ( 0.000 -0.000 -0.000) 0.000 8.853 ( 0.000 -0.000 -0.000) 0.000 9.702 ( 0.000 0.000 -0.000) 0.000 15.482 ( 0.000 0.000 0.000) 0.000 16.186 ( 0.000 -0.000 0.000) 0.000 16.779 ( 0.000 0.000 0.000) 0.000 16.779 ( -0.000 -0.000 0.000) 0.000 16.781 ( -0.000 0.000 0.000) 0.000 16.781 ( -0.000 -0.000 -0.000) 0.000 17.970 ( -0.000 0.000 -0.000) 0.000 18.067 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/20) ======================= q-point: ( 0.12 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.289 ( 13.109 7.568 0.000) 15.137 0.342 ( 14.766 8.525 0.000) 17.050 0.583 ( 24.198 13.971 0.000) 27.941 0.966 ( 2.940 1.697 0.000) 3.394 0.973 ( 2.803 1.618 0.000) 3.236 1.143 ( 1.258 0.726 0.000) 1.452 1.187 ( 4.201 2.426 0.000) 4.851 1.416 ( 0.172 0.099 0.000) 0.199 1.496 ( 3.953 2.282 0.000) 4.565 1.582 ( -3.209 -1.853 0.000) 3.705 1.613 ( -0.007 -0.004 0.000) 0.008 1.674 ( 1.175 0.678 0.000) 1.357 1.677 ( -1.842 -1.064 0.000) 2.127 1.701 ( 1.441 0.832 0.000) 1.664 1.771 ( -1.701 -0.982 0.000) 1.965 1.908 ( -3.183 -1.838 0.000) 3.675 2.012 ( 3.280 1.893 0.000) 3.787 2.016 ( 3.594 2.075 0.000) 4.150 2.039 ( -0.483 -0.279 0.000) 0.557 2.087 ( -5.712 -3.298 0.000) 6.596 2.094 ( -2.623 -1.514 0.000) 3.029 2.218 ( -2.124 -1.226 0.000) 2.453 2.250 ( 0.431 0.249 0.000) 0.498 2.366 ( -0.805 -0.465 0.000) 0.929 2.415 ( -5.648 -3.261 0.000) 6.522 2.435 ( -1.944 -1.122 0.000) 2.245 2.440 ( -3.896 -2.249 0.000) 4.498 2.452 ( 4.143 2.392 0.000) 4.784 2.459 ( 6.030 3.482 0.000) 6.963 2.547 ( -1.636 -0.945 0.000) 1.890 2.552 ( -3.395 -1.960 0.000) 3.920 2.628 ( 1.561 0.901 0.000) 1.802 2.743 ( 6.329 3.654 0.000) 7.308 2.750 ( 1.490 0.860 0.000) 1.721 2.873 ( -1.864 -1.076 0.000) 2.152 2.894 ( 0.202 0.116 0.000) 0.233 3.074 ( -3.290 -1.900 0.000) 3.799 3.082 ( -2.517 -1.453 0.000) 2.906 3.090 ( -2.498 -1.442 0.000) 2.884 3.157 ( -3.076 -1.776 0.000) 3.552 3.189 ( -6.059 -3.498 0.000) 6.997 3.190 ( -5.796 -3.346 0.000) 6.693 3.230 ( -2.221 -1.283 0.000) 2.565 3.232 ( -5.069 -2.927 0.000) 5.853 3.389 ( -2.540 -1.466 0.000) 2.932 3.404 ( 1.505 0.869 0.000) 1.738 3.443 ( 0.491 0.284 0.000) 0.567 3.641 ( 1.499 0.866 0.000) 1.731 3.677 ( -3.028 -1.748 0.000) 3.497 3.850 ( 1.172 0.677 0.000) 1.354 3.850 ( 2.963 1.711 0.000) 3.422 3.911 ( 4.494 2.595 0.000) 5.189 3.991 ( 0.178 0.103 0.000) 0.206 4.061 ( 0.340 0.196 0.000) 0.393 4.155 ( -2.917 -1.684 0.000) 3.368 4.314 ( -4.040 -2.332 0.000) 4.665 4.945 ( 1.133 0.654 0.000) 1.309 4.951 ( 1.546 0.892 0.000) 1.785 5.130 ( -2.518 -1.454 0.000) 2.907 5.206 ( 0.651 0.376 0.000) 0.751 5.680 ( -3.113 -1.797 0.000) 3.594 5.700 ( 2.922 1.687 0.000) 3.374 6.669 ( -2.194 -1.267 0.000) 2.534 6.713 ( -6.330 -3.655 0.000) 7.309 6.736 ( -0.607 -0.351 0.000) 0.701 6.822 ( 5.837 3.370 0.000) 6.740 6.910 ( 3.033 1.751 0.000) 3.502 6.982 ( -2.453 -1.416 0.000) 2.833 7.206 ( -3.953 -2.282 0.000) 4.564 7.233 ( 1.009 0.582 0.000) 1.165 7.487 ( -2.532 -1.462 0.000) 2.924 7.500 ( -9.525 -5.500 0.000) 10.999 7.720 ( -8.271 -4.775 0.000) 9.551 7.742 ( -3.770 -2.177 0.000) 4.354 7.996 ( 4.434 2.560 0.000) 5.120 8.123 ( 8.926 5.154 0.000) 10.307 8.300 ( 0.706 0.408 0.000) 0.815 8.345 ( 11.374 6.567 0.000) 13.133 8.561 ( 13.668 7.891 0.000) 15.782 8.825 ( -2.149 -1.241 0.000) 2.481 9.279 ( 0.358 0.206 0.000) 0.413 9.687 ( -1.143 -0.660 0.000) 1.319 15.468 ( -1.168 -0.674 0.000) 1.348 16.057 ( -8.942 -5.163 0.000) 10.325 16.798 ( 1.715 0.990 0.000) 1.980 16.800 ( 1.633 0.943 0.000) 1.886 16.919 ( 9.707 5.604 0.000) 11.208 17.423 ( 0.685 0.395 0.000) 0.791 17.967 ( -0.295 -0.170 0.000) 0.340 18.043 ( -1.856 -1.072 0.000) 2.143 ======================= Grid point 2 (3/20) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.587 ( 13.099 7.562 0.000) 15.125 0.647 ( 11.686 6.747 0.000) 13.493 0.984 ( 8.006 4.622 0.000) 9.244 1.058 ( 4.726 2.728 0.000) 5.457 1.072 ( 6.053 3.495 0.000) 6.990 1.266 ( 11.773 6.797 0.000) 13.594 1.277 ( 3.114 1.798 0.000) 3.596 1.405 ( -2.115 -1.221 0.000) 2.442 1.489 ( -3.561 -2.056 0.000) 4.111 1.543 ( -2.214 -1.278 0.000) 2.556 1.623 ( 1.127 0.651 0.000) 1.302 1.625 ( -6.570 -3.793 0.000) 7.586 1.673 ( 2.426 1.400 0.000) 2.801 1.694 ( -6.676 -3.854 0.000) 7.709 1.748 ( 2.525 1.458 0.000) 2.916 1.868 ( 2.046 1.181 0.000) 2.363 1.895 ( -5.799 -3.348 0.000) 6.697 2.037 ( 1.477 0.853 0.000) 1.706 2.073 ( 2.967 1.713 0.000) 3.426 2.092 ( -0.366 -0.212 0.000) 0.423 2.140 ( -3.209 -1.853 0.000) 3.705 2.190 ( 6.743 3.893 0.000) 7.786 2.226 ( -3.270 -1.888 0.000) 3.776 2.307 ( -4.305 -2.485 0.000) 4.971 2.367 ( -4.144 -2.392 0.000) 4.785 2.371 ( 0.739 0.427 0.000) 0.854 2.381 ( -0.819 -0.473 0.000) 0.946 2.441 ( -1.328 -0.767 0.000) 1.534 2.460 ( -2.973 -1.717 0.000) 3.433 2.575 ( 0.967 0.558 0.000) 1.116 2.590 ( 2.190 1.264 0.000) 2.529 2.651 ( 2.051 1.184 0.000) 2.369 2.720 ( -3.660 -2.113 0.000) 4.226 2.791 ( -6.356 -3.670 0.000) 7.340 2.823 ( -1.856 -1.072 0.000) 2.143 2.869 ( -3.041 -1.756 0.000) 3.512 2.995 ( -4.254 -2.456 0.000) 4.912 3.011 ( -4.912 -2.836 0.000) 5.672 3.025 ( -2.881 -1.663 0.000) 3.327 3.029 ( 1.313 0.758 0.000) 1.516 3.082 ( -3.458 -1.997 0.000) 3.993 3.122 ( -0.814 -0.470 0.000) 0.940 3.169 ( 1.830 1.056 0.000) 2.113 3.252 ( 2.799 1.616 0.000) 3.232 3.302 ( -5.046 -2.913 0.000) 5.826 3.402 ( -1.476 -0.852 0.000) 1.705 3.469 ( 1.411 0.815 0.000) 1.630 3.597 ( -3.886 -2.244 0.000) 4.487 3.671 ( 1.154 0.666 0.000) 1.332 3.883 ( 1.621 0.936 0.000) 1.872 3.907 ( 1.289 0.744 0.000) 1.489 3.973 ( -1.320 -0.762 0.000) 1.525 4.021 ( 4.408 2.545 0.000) 5.090 4.060 ( -5.127 -2.960 0.000) 5.920 4.070 ( 0.641 0.370 0.000) 0.740 4.197 ( -5.921 -3.418 0.000) 6.837 4.979 ( 1.714 0.990 0.000) 1.979 4.993 ( 2.033 1.174 0.000) 2.348 5.091 ( -0.615 -0.355 0.000) 0.710 5.205 ( -0.976 -0.563 0.000) 1.126 5.634 ( -0.074 -0.042 0.000) 0.085 5.787 ( 4.801 2.772 0.000) 5.544 6.518 ( -10.050 -5.802 0.000) 11.604 6.613 ( -3.116 -1.799 0.000) 3.598 6.659 ( -5.150 -2.973 0.000) 5.947 6.828 ( -5.224 -3.016 0.000) 6.032 6.944 ( -9.334 -5.389 0.000) 10.778 6.974 ( 2.343 1.353 0.000) 2.705 7.089 ( -4.823 -2.785 0.000) 5.569 7.249 ( 2.255 1.302 0.000) 2.604 7.357 ( 4.835 2.791 0.000) 5.583 7.508 ( 2.971 1.715 0.000) 3.431 7.630 ( -0.769 -0.444 0.000) 0.888 7.673 ( -1.676 -0.968 0.000) 1.936 8.039 ( -2.255 -1.302 0.000) 2.604 8.349 ( 9.174 5.296 0.000) 10.593 8.406 ( 8.081 4.666 0.000) 9.331 8.555 ( 6.317 3.647 0.000) 7.294 8.788 ( -0.053 -0.030 0.000) 0.061 8.830 ( 9.916 5.725 0.000) 11.450 9.290 ( 0.698 0.403 0.000) 0.806 9.659 ( -1.217 -0.703 0.000) 1.405 15.435 ( -1.611 -0.930 0.000) 1.860 15.859 ( -7.904 -4.563 0.000) 9.127 16.850 ( 2.666 1.539 0.000) 3.078 16.852 ( 2.862 1.653 0.000) 3.305 17.127 ( 7.807 4.508 0.000) 9.015 17.440 ( 0.689 0.398 0.000) 0.796 17.956 ( -0.591 -0.341 0.000) 0.682 17.996 ( -2.053 -1.186 0.000) 2.371 ======================= Grid point 3 (4/20) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.852 ( 6.390 3.689 0.000) 7.378 0.867 ( 11.359 6.558 0.000) 13.116 1.021 ( -1.962 -1.133 0.000) 2.265 1.147 ( 1.313 0.758 0.000) 1.516 1.174 ( -1.034 -0.597 0.000) 1.194 1.283 ( -6.029 -3.481 0.000) 6.961 1.341 ( 0.956 0.552 0.000) 1.104 1.442 ( -4.469 -2.580 0.000) 5.161 1.444 ( 1.195 0.690 0.000) 1.379 1.473 ( -0.472 -0.273 0.000) 0.546 1.522 ( 6.617 3.820 0.000) 7.641 1.544 ( -5.515 -3.184 0.000) 6.368 1.665 ( 2.509 1.449 0.000) 2.897 1.729 ( 0.525 0.303 0.000) 0.606 1.756 ( 0.720 0.416 0.000) 0.831 1.910 ( -1.136 -0.656 0.000) 1.312 2.008 ( 9.404 5.429 0.000) 10.858 2.022 ( 0.256 0.148 0.000) 0.296 2.048 ( 0.761 0.439 0.000) 0.879 2.103 ( -0.700 -0.404 0.000) 0.808 2.131 ( -4.041 -2.333 0.000) 4.666 2.176 ( 3.354 1.936 0.000) 3.873 2.206 ( -4.978 -2.874 0.000) 5.748 2.249 ( -6.685 -3.860 0.000) 7.719 2.282 ( 0.205 0.118 0.000) 0.237 2.332 ( 1.856 1.072 0.000) 2.143 2.410 ( 1.598 0.923 0.000) 1.845 2.435 ( 1.004 0.580 0.000) 1.159 2.455 ( -7.102 -4.100 0.000) 8.201 2.508 ( 2.424 1.399 0.000) 2.799 2.558 ( -7.629 -4.405 0.000) 8.809 2.612 ( 0.169 0.098 0.000) 0.196 2.655 ( -4.151 -2.397 0.000) 4.793 2.756 ( 5.701 3.292 0.000) 6.583 2.760 ( -5.181 -2.991 0.000) 5.982 2.850 ( 0.060 0.035 0.000) 0.070 2.903 ( -2.590 -1.495 0.000) 2.990 2.934 ( 0.174 0.101 0.000) 0.201 2.967 ( -1.539 -0.888 0.000) 1.777 3.034 ( -0.760 -0.439 0.000) 0.878 3.099 ( 1.475 0.851 0.000) 1.703 3.135 ( 0.422 0.244 0.000) 0.488 3.180 ( -3.590 -2.073 0.000) 4.145 3.208 ( -3.290 -1.900 0.000) 3.799 3.328 ( 3.185 1.839 0.000) 3.677 3.389 ( 2.595 1.498 0.000) 2.997 3.512 ( 2.828 1.633 0.000) 3.266 3.520 ( -2.585 -1.493 0.000) 2.985 3.686 ( -0.071 -0.041 0.000) 0.082 3.887 ( -2.477 -1.430 0.000) 2.861 3.900 ( -1.463 -0.844 0.000) 1.689 3.959 ( 0.246 0.142 0.000) 0.285 3.962 ( -1.752 -1.012 0.000) 2.023 4.044 ( -0.897 -0.518 0.000) 1.036 4.067 ( -5.098 -2.943 0.000) 5.887 4.138 ( 3.484 2.011 0.000) 4.023 5.012 ( 1.060 0.612 0.000) 1.224 5.034 ( 1.374 0.793 0.000) 1.587 5.097 ( 0.834 0.482 0.000) 0.964 5.174 ( -1.392 -0.804 0.000) 1.608 5.682 ( 3.782 2.184 0.000) 4.367 5.922 ( 7.372 4.256 0.000) 8.512 6.285 ( -9.624 -5.557 0.000) 11.113 6.480 ( -12.657 -7.307 0.000) 14.614 6.551 ( -2.161 -1.248 0.000) 2.495 6.652 ( -7.344 -4.240 0.000) 8.481 6.729 ( -4.127 -2.383 0.000) 4.765 6.983 ( -1.272 -0.735 0.000) 1.469 7.046 ( 0.612 0.353 0.000) 0.707 7.391 ( 5.219 3.013 0.000) 6.026 7.511 ( 7.345 4.240 0.000) 8.481 7.575 ( 2.481 1.432 0.000) 2.865 7.647 ( 2.499 1.443 0.000) 2.886 7.660 ( 0.113 0.065 0.000) 0.130 7.939 ( -5.986 -3.456 0.000) 6.912 8.465 ( 0.925 0.534 0.000) 1.068 8.577 ( 5.905 3.409 0.000) 6.818 8.670 ( 5.620 3.245 0.000) 6.489 8.816 ( 0.843 0.486 0.000) 0.973 9.000 ( 5.105 2.947 0.000) 5.895 9.310 ( 0.989 0.571 0.000) 1.143 9.635 ( -0.865 -0.500 0.000) 0.999 15.403 ( -1.112 -0.642 0.000) 1.284 15.719 ( -4.291 -2.477 0.000) 4.955 16.909 ( 2.231 1.288 0.000) 2.577 16.916 ( 2.434 1.406 0.000) 2.811 17.255 ( 3.521 2.033 0.000) 4.065 17.450 ( 0.187 0.108 0.000) 0.216 17.943 ( -0.538 -0.311 0.000) 0.621 17.959 ( -1.149 -0.664 0.000) 1.327 ======================= Grid point 4 (5/20) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 26 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.903 ( 0.000 0.000 0.000) 0.000 1.014 ( 0.000 0.000 0.000) 0.000 1.050 ( 0.000 0.000 0.000) 0.000 1.099 ( 0.000 0.000 0.000) 0.000 1.134 ( -0.000 -0.000 0.000) 0.000 1.145 ( 0.000 0.000 0.000) 0.000 1.375 ( 0.000 0.000 0.000) 0.000 1.427 ( -0.000 -0.000 0.000) 0.000 1.427 ( 0.000 0.000 0.000) 0.000 1.503 ( 0.000 0.000 0.000) 0.000 1.549 ( 0.000 0.000 0.000) 0.000 1.558 ( 0.000 0.000 0.000) 0.000 1.710 ( 0.000 0.000 0.000) 0.000 1.746 ( -0.000 -0.000 0.000) 0.000 1.764 ( 0.000 0.000 0.000) 0.000 1.872 ( 0.000 0.000 0.000) 0.000 1.978 ( 0.000 0.000 0.000) 0.000 2.027 ( 0.000 0.000 0.000) 0.000 2.079 ( 0.000 0.000 0.000) 0.000 2.113 ( 0.000 0.000 0.000) 0.000 2.119 ( 0.000 0.000 0.000) 0.000 2.176 ( 0.000 0.000 0.000) 0.000 2.216 ( 0.000 0.000 0.000) 0.000 2.225 ( -0.000 -0.000 0.000) 0.000 2.289 ( 0.000 0.000 0.000) 0.000 2.374 ( -0.000 -0.000 0.000) 0.000 2.374 ( 0.000 0.000 0.000) 0.000 2.375 ( -0.000 -0.000 0.000) 0.000 2.490 ( -0.000 -0.000 0.000) 0.000 2.492 ( 0.000 0.000 0.000) 0.000 2.494 ( 0.000 0.000 0.000) 0.000 2.580 ( 0.000 0.000 0.000) 0.000 2.609 ( 0.000 0.000 0.000) 0.000 2.675 ( 0.000 0.000 0.000) 0.000 2.790 ( 0.000 0.000 0.000) 0.000 2.862 ( 0.000 0.000 0.000) 0.000 2.924 ( 0.000 0.000 0.000) 0.000 2.966 ( 0.000 0.000 0.000) 0.000 2.989 ( 0.000 0.000 0.000) 0.000 3.047 ( -0.000 -0.000 0.000) 0.000 3.060 ( 0.000 0.000 0.000) 0.000 3.066 ( 0.000 0.000 0.000) 0.000 3.131 ( 0.000 0.000 0.000) 0.000 3.184 ( 0.000 0.000 0.000) 0.000 3.369 ( 0.000 0.000 0.000) 0.000 3.436 ( -0.000 -0.000 0.000) 0.000 3.490 ( 0.000 0.000 0.000) 0.000 3.581 ( -0.000 -0.000 0.000) 0.000 3.664 ( 0.000 0.000 0.000) 0.000 3.850 ( 0.000 0.000 0.000) 0.000 3.862 ( 0.000 0.000 0.000) 0.000 3.960 ( 0.000 0.000 0.000) 0.000 3.964 ( 0.000 0.000 0.000) 0.000 4.002 ( 0.000 0.000 0.000) 0.000 4.029 ( 0.000 0.000 0.000) 0.000 4.179 ( 0.000 0.000 0.000) 0.000 5.024 ( 0.000 0.000 0.000) 0.000 5.049 ( 0.000 0.000 0.000) 0.000 5.110 ( 0.000 0.000 0.000) 0.000 5.156 ( 0.000 0.000 0.000) 0.000 5.746 ( 0.000 0.000 0.000) 0.000 6.081 ( 0.000 0.000 0.000) 0.000 6.153 ( 0.000 0.000 0.000) 0.000 6.235 ( 0.000 0.000 0.000) 0.000 6.525 ( 0.000 0.000 0.000) 0.000 6.584 ( 0.000 0.000 0.000) 0.000 6.683 ( 0.000 0.000 0.000) 0.000 6.967 ( 0.000 0.000 0.000) 0.000 7.056 ( 0.000 0.000 0.000) 0.000 7.446 ( 0.000 0.000 0.000) 0.000 7.598 ( 0.000 0.000 0.000) 0.000 7.605 ( 0.000 0.000 0.000) 0.000 7.663 ( 0.000 0.000 0.000) 0.000 7.748 ( 0.000 0.000 0.000) 0.000 7.806 ( 0.000 0.000 0.000) 0.000 8.463 ( 0.000 0.000 0.000) 0.000 8.646 ( 0.000 0.000 0.000) 0.000 8.779 ( 0.000 0.000 0.000) 0.000 8.789 ( -0.000 -0.000 0.000) 0.000 9.058 ( 0.000 0.000 0.000) 0.000 9.324 ( 0.000 0.000 0.000) 0.000 9.624 ( 0.000 0.000 0.000) 0.000 15.390 ( 0.000 0.000 0.000) 0.000 15.670 ( 0.000 0.000 0.000) 0.000 16.936 ( 0.000 0.000 0.000) 0.000 16.946 ( 0.000 0.000 0.000) 0.000 17.293 ( 0.000 0.000 0.000) 0.000 17.451 ( 0.000 0.000 0.000) 0.000 17.936 ( 0.000 0.000 0.000) 0.000 17.946 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 10 (6/20) ======================= q-point: ( 0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.475 ( 6.425 11.128 0.000) 12.850 0.577 ( 7.729 13.387 0.000) 15.458 0.965 ( 10.930 18.932 0.000) 21.861 1.006 ( 1.522 2.636 0.000) 3.044 1.053 ( 4.152 7.192 0.000) 8.305 1.145 ( 0.287 0.497 0.000) 0.573 1.293 ( 3.818 6.613 0.000) 7.636 1.406 ( -0.465 -0.805 0.000) 0.929 1.512 ( -1.888 -3.270 0.000) 3.776 1.568 ( -1.859 -3.220 0.000) 3.718 1.588 ( 1.845 3.195 0.000) 3.690 1.675 ( 1.061 1.839 0.000) 2.123 1.694 ( -5.011 -8.679 0.000) 10.022 1.707 ( 0.492 0.853 0.000) 0.984 1.719 ( 0.692 1.199 0.000) 1.384 1.865 ( -0.679 -1.176 0.000) 1.358 1.947 ( -4.066 -7.042 0.000) 8.132 2.010 ( -0.469 -0.813 0.000) 0.939 2.057 ( 1.503 2.604 0.000) 3.007 2.083 ( 1.650 2.858 0.000) 3.300 2.161 ( 2.830 4.901 0.000) 5.659 2.169 ( -2.408 -4.170 0.000) 4.815 2.237 ( -0.730 -1.265 0.000) 1.461 2.319 ( -2.827 -4.897 0.000) 5.654 2.365 ( -0.356 -0.616 0.000) 0.711 2.387 ( 0.064 0.111 0.000) 0.128 2.415 ( -0.643 -1.114 0.000) 1.286 2.440 ( -2.433 -4.214 0.000) 4.866 2.481 ( -2.869 -4.970 0.000) 5.739 2.550 ( 2.518 4.362 0.000) 5.036 2.575 ( 1.850 3.205 0.000) 3.700 2.656 ( 1.000 1.732 0.000) 1.999 2.751 ( -0.767 -1.329 0.000) 1.535 2.811 ( -0.372 -0.645 0.000) 0.744 2.816 ( -2.886 -4.999 0.000) 5.772 2.885 ( -0.970 -1.680 0.000) 1.940 2.978 ( -3.248 -5.626 0.000) 6.496 3.021 ( -2.068 -3.582 0.000) 4.136 3.084 ( -2.329 -4.033 0.000) 4.657 3.088 ( 1.277 2.212 0.000) 2.555 3.093 ( -2.085 -3.611 0.000) 4.170 3.160 ( -2.145 -3.716 0.000) 4.291 3.174 ( -0.827 -1.433 0.000) 1.655 3.187 ( 0.270 0.467 0.000) 0.539 3.337 ( -1.946 -3.370 0.000) 3.892 3.424 ( -0.649 -1.124 0.000) 1.298 3.449 ( 0.915 1.586 0.000) 1.831 3.630 ( -1.798 -3.114 0.000) 3.596 3.652 ( 0.256 0.444 0.000) 0.513 3.881 ( 1.041 1.804 0.000) 2.083 3.888 ( 1.097 1.900 0.000) 2.194 3.978 ( -1.009 -1.747 0.000) 2.017 3.991 ( 2.872 4.974 0.000) 5.743 4.069 ( 0.290 0.502 0.000) 0.579 4.089 ( -2.826 -4.894 0.000) 5.651 4.233 ( -3.147 -5.450 0.000) 6.293 4.969 ( 0.999 1.731 0.000) 1.998 4.982 ( 1.171 2.028 0.000) 2.342 5.088 ( -1.048 -1.816 0.000) 2.096 5.220 ( 0.184 0.318 0.000) 0.368 5.631 ( -1.050 -1.819 0.000) 2.101 5.762 ( 2.447 4.239 0.000) 4.894 6.576 ( -5.269 -9.126 0.000) 10.538 6.621 ( -2.018 -3.495 0.000) 4.036 6.711 ( -3.229 -5.593 0.000) 6.459 6.819 ( -0.502 -0.870 0.000) 1.004 6.981 ( -0.457 -0.791 0.000) 0.913 6.990 ( 0.006 0.011 0.000) 0.012 7.091 ( -1.445 -2.502 0.000) 2.889 7.274 ( -4.136 -7.164 0.000) 8.272 7.350 ( 2.545 4.408 0.000) 5.089 7.521 ( 0.088 0.152 0.000) 0.175 7.563 ( -1.369 -2.371 0.000) 2.738 7.735 ( -1.433 -2.482 0.000) 2.866 7.995 ( -0.896 -1.551 0.000) 1.791 8.289 ( 5.894 10.208 0.000) 11.787 8.357 ( 5.636 9.762 0.000) 11.273 8.627 ( 5.700 9.872 0.000) 11.399 8.678 ( 3.203 5.547 0.000) 6.405 8.807 ( 1.006 1.743 0.000) 2.013 9.280 ( -0.046 -0.080 0.000) 0.092 9.670 ( -0.482 -0.835 0.000) 0.964 15.445 ( -0.924 -1.600 0.000) 1.848 15.908 ( -5.000 -8.661 0.000) 10.000 16.829 ( 1.567 2.715 0.000) 3.135 16.849 ( 1.945 3.369 0.000) 3.890 17.074 ( 4.871 8.437 0.000) 9.742 17.431 ( 0.168 0.292 0.000) 0.337 17.960 ( -0.306 -0.531 0.000) 0.613 18.009 ( -1.218 -2.110 0.000) 2.436 ======================= Grid point 11 (7/20) ======================= q-point: ( 0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.703 ( 10.412 4.886 0.000) 11.502 0.807 ( 5.738 8.429 0.000) 10.197 1.056 ( 3.013 -2.306 0.000) 3.794 1.103 ( -4.353 3.977 0.000) 5.897 1.186 ( 5.391 6.608 0.000) 8.528 1.301 ( 5.571 3.407 0.000) 6.530 1.371 ( -4.664 -3.013 0.000) 5.553 1.402 ( 2.354 0.417 0.000) 2.390 1.439 ( -2.871 -6.011 0.000) 6.661 1.469 ( -0.748 -2.686 0.000) 2.789 1.505 ( -2.022 -2.176 0.000) 2.970 1.611 ( -3.190 -1.651 0.000) 3.592 1.683 ( -1.311 2.387 0.000) 2.724 1.722 ( 0.121 0.609 0.000) 0.621 1.784 ( -0.861 4.500 0.000) 4.582 1.877 ( 9.252 3.880 0.000) 10.033 1.917 ( 1.863 2.093 0.000) 2.802 1.981 ( -1.819 -4.732 0.000) 5.070 2.063 ( -2.068 -5.033 0.000) 5.441 2.115 ( -2.321 -2.716 0.000) 3.573 2.130 ( 4.259 3.722 0.000) 5.657 2.158 ( -0.682 -1.188 0.000) 1.370 2.227 ( -3.566 -4.605 0.000) 5.824 2.257 ( 0.350 -0.784 0.000) 0.858 2.312 ( -5.133 -3.898 0.000) 6.446 2.368 ( 0.796 -3.745 0.000) 3.829 2.379 ( -1.547 3.166 0.000) 3.524 2.440 ( 1.208 2.184 0.000) 2.496 2.474 ( 2.949 3.998 0.000) 4.968 2.559 ( -4.639 -1.017 0.000) 4.749 2.604 ( -1.924 -3.284 0.000) 3.807 2.608 ( -4.637 -6.336 0.000) 7.852 2.665 ( 0.301 -6.664 0.000) 6.671 2.721 ( 0.097 5.022 0.000) 5.023 2.820 ( 1.459 1.830 0.000) 2.340 2.852 ( -3.422 0.899 0.000) 3.538 2.928 ( -1.777 -2.901 0.000) 3.402 2.947 ( 0.361 -2.432 0.000) 2.458 3.003 ( -5.126 -1.878 0.000) 5.459 3.046 ( -1.446 -2.456 0.000) 2.850 3.097 ( 0.811 2.390 0.000) 2.523 3.147 ( -1.169 2.432 0.000) 2.698 3.211 ( 0.149 1.772 0.000) 1.778 3.247 ( 2.483 2.084 0.000) 3.242 3.267 ( 1.239 -0.893 0.000) 1.527 3.385 ( -2.207 -1.608 0.000) 2.730 3.472 ( 1.767 -0.180 0.000) 1.776 3.561 ( -3.010 -1.603 0.000) 3.410 3.665 ( 1.451 -1.001 0.000) 1.763 3.901 ( -1.653 -2.334 0.000) 2.860 3.907 ( 0.140 1.033 0.000) 1.043 3.940 ( 0.310 -2.076 0.000) 2.099 3.984 ( -2.808 -3.752 0.000) 4.686 4.050 ( -0.097 -0.318 0.000) 0.333 4.067 ( -1.442 -3.655 0.000) 3.929 4.155 ( -0.337 2.310 0.000) 2.334 5.004 ( 1.044 1.410 0.000) 1.755 5.021 ( 1.277 1.412 0.000) 1.904 5.078 ( 0.960 -0.224 0.000) 0.986 5.203 ( -1.953 -0.310 0.000) 1.977 5.646 ( 2.860 2.190 0.000) 3.602 5.863 ( 4.489 4.668 0.000) 6.476 6.366 ( -8.115 -9.337 0.000) 12.371 6.547 ( -1.881 -4.221 0.000) 4.621 6.577 ( -6.033 -5.774 0.000) 8.350 6.718 ( -10.975 -15.989 0.000) 19.393 6.772 ( -3.399 -1.090 0.000) 3.570 6.992 ( 1.701 -1.720 0.000) 2.419 7.065 ( -2.516 2.804 0.000) 3.767 7.365 ( 5.122 8.682 0.000) 10.080 7.437 ( 4.158 2.906 0.000) 5.073 7.539 ( 2.126 0.557 0.000) 2.197 7.584 ( 3.077 -0.193 0.000) 3.083 7.706 ( -1.189 2.198 0.000) 2.499 7.948 ( -1.286 -5.276 0.000) 5.431 8.480 ( 2.780 6.820 0.000) 7.365 8.514 ( 5.053 4.674 0.000) 6.884 8.684 ( -0.602 6.377 0.000) 6.406 8.809 ( 3.287 4.238 0.000) 5.363 8.925 ( 6.530 3.513 0.000) 7.415 9.277 ( 0.799 -1.883 0.000) 2.046 9.657 ( -0.883 0.603 0.000) 1.070 15.412 ( -1.055 -1.297 0.000) 1.672 15.756 ( -4.316 -5.345 0.000) 6.870 16.895 ( 2.112 3.714 0.000) 4.273 16.925 ( 1.820 5.131 0.000) 5.444 17.207 ( 3.874 2.794 0.000) 4.777 17.429 ( 0.389 -1.729 0.000) 1.772 17.947 ( -0.498 -0.624 0.000) 0.798 17.972 ( -1.127 -1.053 0.000) 1.542 ======================= Grid point 12 (8/20) ======================= q-point: ( 0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.876 ( 5.951 -2.264 0.000) 6.367 0.925 ( 3.606 0.164 0.000) 3.609 0.995 ( -0.693 -5.727 0.000) 5.769 1.045 ( -1.521 -6.165 0.000) 6.349 1.191 ( -4.452 0.831 0.000) 4.528 1.258 ( -4.126 4.306 0.000) 5.964 1.384 ( 1.399 3.407 0.000) 3.683 1.418 ( 0.554 0.843 0.000) 1.009 1.467 ( -3.666 -0.675 0.000) 3.727 1.478 ( 6.305 1.688 0.000) 6.527 1.516 ( 1.353 1.131 0.000) 1.764 1.568 ( 1.525 0.351 0.000) 1.565 1.693 ( -0.563 -0.572 0.000) 0.803 1.731 ( 1.565 -0.356 0.000) 1.605 1.770 ( -1.715 0.243 0.000) 1.733 1.885 ( -2.358 -1.926 0.000) 3.045 1.965 ( -1.629 -3.847 0.000) 4.178 1.993 ( 4.186 -4.270 0.000) 5.979 2.058 ( 0.652 -2.891 0.000) 2.963 2.094 ( -1.473 -4.423 0.000) 4.662 2.122 ( -3.059 0.174 0.000) 3.064 2.163 ( 1.469 -2.102 0.000) 2.565 2.196 ( 8.850 7.039 0.000) 11.308 2.235 ( -0.848 1.041 0.000) 1.342 2.264 ( -1.207 1.473 0.000) 1.905 2.351 ( 1.010 -2.719 0.000) 2.900 2.381 ( -1.580 -2.338 0.000) 2.822 2.419 ( 0.382 -1.229 0.000) 1.287 2.455 ( -4.676 0.270 0.000) 4.684 2.499 ( 1.373 3.102 0.000) 3.392 2.568 ( -3.510 -0.299 0.000) 3.523 2.593 ( -0.666 -1.706 0.000) 1.832 2.645 ( 0.333 5.511 0.000) 5.521 2.727 ( -7.287 0.491 0.000) 7.304 2.776 ( 1.432 0.322 0.000) 1.467 2.882 ( -1.698 0.444 0.000) 1.755 2.918 ( 0.856 -3.010 0.000) 3.129 2.951 ( 3.751 5.813 0.000) 6.918 2.973 ( 2.294 1.399 0.000) 2.687 3.021 ( 0.891 -1.637 0.000) 1.864 3.066 ( -3.683 -1.726 0.000) 4.068 3.156 ( -2.483 2.450 0.000) 3.488 3.189 ( -0.485 1.293 0.000) 1.381 3.193 ( -7.407 0.171 0.000) 7.409 3.333 ( 2.721 -0.763 0.000) 2.826 3.401 ( 3.194 -1.059 0.000) 3.365 3.510 ( -0.895 0.443 0.000) 0.999 3.544 ( 4.025 1.884 0.000) 4.444 3.668 ( -0.286 -1.354 0.000) 1.384 3.837 ( -0.768 -3.479 0.000) 3.563 3.854 ( -1.479 -3.611 0.000) 3.902 3.932 ( 0.485 -2.752 0.000) 2.794 3.975 ( 0.302 -0.033 0.000) 0.303 3.985 ( -0.559 -2.202 0.000) 2.272 4.028 ( -0.766 -1.163 0.000) 1.393 4.206 ( 0.011 3.878 0.000) 3.878 5.026 ( 0.256 0.736 0.000) 0.779 5.046 ( 0.557 0.364 0.000) 0.666 5.103 ( 1.242 0.610 0.000) 1.384 5.164 ( -1.545 -0.682 0.000) 1.689 5.745 ( 3.027 4.560 0.000) 5.474 6.011 ( 7.519 4.388 0.000) 8.706 6.161 ( -4.766 -6.818 0.000) 8.318 6.312 ( -11.389 -8.951 0.000) 14.486 6.494 ( 0.239 -3.653 0.000) 3.661 6.545 ( 0.777 -6.654 0.000) 6.700 6.718 ( -3.097 2.112 0.000) 3.748 7.003 ( 2.814 -4.257 0.000) 5.103 7.055 ( -4.232 6.918 0.000) 8.110 7.470 ( 0.041 4.266 0.000) 4.266 7.515 ( 4.238 -3.994 0.000) 5.823 7.590 ( 1.976 0.192 0.000) 1.985 7.671 ( 5.931 2.328 0.000) 6.372 7.721 ( -1.116 3.568 0.000) 3.738 7.851 ( -4.212 -3.870 0.000) 5.721 8.484 ( -1.774 0.683 0.000) 1.901 8.648 ( 2.524 4.301 0.000) 4.987 8.770 ( 2.297 4.592 0.000) 5.134 8.845 ( -2.963 3.296 0.000) 4.432 9.037 ( 3.352 0.895 0.000) 3.469 9.270 ( 2.191 -4.449 0.000) 4.959 9.652 ( -1.230 1.937 0.000) 2.294 15.390 ( -0.364 -0.641 0.000) 0.738 15.670 ( -1.284 -2.331 0.000) 2.661 16.954 ( -0.087 3.965 0.000) 3.966 16.993 ( -0.876 5.826 0.000) 5.891 17.260 ( 2.254 -1.774 0.000) 2.868 17.415 ( 1.468 -3.827 0.000) 4.099 17.934 ( -0.207 -0.415 0.000) 0.463 17.954 ( -0.544 0.106 0.000) 0.554 ======================= Grid point 19 (9/20) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.776 ( 0.918 1.589 0.000) 1.835 0.924 ( 1.677 2.904 0.000) 3.354 0.957 ( -4.286 -7.424 0.000) 8.572 1.033 ( -5.185 -8.980 0.000) 10.369 1.267 ( 0.184 0.319 0.000) 0.368 1.325 ( 3.193 5.530 0.000) 6.386 1.383 ( 1.279 2.216 0.000) 2.559 1.399 ( 1.010 1.750 0.000) 2.021 1.401 ( 2.271 3.933 0.000) 4.541 1.487 ( 0.064 0.111 0.000) 0.129 1.512 ( 0.145 0.251 0.000) 0.290 1.574 ( -0.342 -0.592 0.000) 0.683 1.701 ( -0.675 -1.169 0.000) 1.350 1.716 ( -0.103 -0.178 0.000) 0.205 1.793 ( -1.606 -2.781 0.000) 3.212 1.905 ( -1.627 -2.818 0.000) 3.254 1.915 ( -1.185 -2.052 0.000) 2.369 1.984 ( -2.716 -4.704 0.000) 5.431 1.989 ( -2.226 -3.855 0.000) 4.451 2.084 ( -2.329 -4.034 0.000) 4.658 2.115 ( 6.697 11.600 0.000) 13.394 2.166 ( 0.065 0.112 0.000) 0.130 2.206 ( -0.327 -0.566 0.000) 0.654 2.218 ( 0.407 0.704 0.000) 0.813 2.279 ( 0.447 0.774 0.000) 0.894 2.309 ( -1.772 -3.070 0.000) 3.545 2.398 ( -2.893 -5.010 0.000) 5.786 2.408 ( -0.368 -0.637 0.000) 0.736 2.474 ( -0.636 -1.101 0.000) 1.271 2.552 ( -0.638 -1.105 0.000) 1.276 2.571 ( 0.791 1.370 0.000) 1.582 2.600 ( 2.634 4.563 0.000) 5.269 2.677 ( 2.929 5.073 0.000) 5.857 2.784 ( -0.816 -1.413 0.000) 1.632 2.812 ( -0.894 -1.548 0.000) 1.788 2.868 ( -0.502 -0.869 0.000) 1.004 2.906 ( 0.091 0.158 0.000) 0.183 2.947 ( -1.270 -2.199 0.000) 2.539 2.970 ( 2.720 4.712 0.000) 5.440 2.975 ( -1.692 -2.930 0.000) 3.384 3.141 ( 0.956 1.655 0.000) 1.911 3.149 ( -0.980 -1.698 0.000) 1.961 3.231 ( 0.159 0.276 0.000) 0.318 3.251 ( 0.731 1.266 0.000) 1.462 3.330 ( 0.005 0.009 0.000) 0.011 3.342 ( -1.482 -2.566 0.000) 2.963 3.492 ( 2.396 4.151 0.000) 4.793 3.539 ( 0.148 0.257 0.000) 0.297 3.651 ( -0.060 -0.103 0.000) 0.119 3.823 ( -2.432 -4.213 0.000) 4.865 3.849 ( -2.939 -5.090 0.000) 5.877 3.909 ( -2.311 -4.004 0.000) 4.623 3.971 ( 0.521 0.903 0.000) 1.043 3.978 ( -0.795 -1.377 0.000) 1.591 4.031 ( -0.916 -1.587 0.000) 1.833 4.228 ( 2.016 3.492 0.000) 4.032 5.028 ( 0.555 0.962 0.000) 1.110 5.042 ( 0.389 0.673 0.000) 0.778 5.092 ( 0.880 1.525 0.000) 1.761 5.179 ( -1.140 -1.975 0.000) 2.280 5.737 ( 3.974 6.883 0.000) 7.947 5.966 ( 3.446 5.969 0.000) 6.892 6.171 ( -5.802 -10.049 0.000) 11.603 6.388 ( -8.702 -15.073 0.000) 17.405 6.471 ( -1.898 -3.288 0.000) 3.797 6.481 ( -2.547 -4.411 0.000) 5.094 6.775 ( 0.469 0.812 0.000) 0.937 6.936 ( -1.699 -2.943 0.000) 3.399 7.153 ( 2.783 4.820 0.000) 5.566 7.433 ( -1.322 -2.290 0.000) 2.644 7.516 ( 3.028 5.244 0.000) 6.055 7.550 ( 0.788 1.365 0.000) 1.577 7.628 ( 1.830 3.170 0.000) 3.660 7.755 ( 1.449 2.509 0.000) 2.897 7.862 ( -2.070 -3.585 0.000) 4.140 8.510 ( -0.734 -1.271 0.000) 1.468 8.646 ( 4.048 7.012 0.000) 8.097 8.777 ( 1.766 3.059 0.000) 3.532 8.928 ( 2.884 4.994 0.000) 5.767 8.972 ( 1.499 2.597 0.000) 2.998 9.222 ( -2.023 -3.504 0.000) 4.046 9.675 ( 0.565 0.978 0.000) 1.130 15.390 ( -0.521 -0.903 0.000) 1.042 15.669 ( -1.874 -3.246 0.000) 3.748 16.986 ( 2.948 5.106 0.000) 5.896 17.042 ( 3.669 6.356 0.000) 7.339 17.221 ( -0.733 -1.269 0.000) 1.466 17.370 ( -2.370 -4.105 0.000) 4.740 17.935 ( -0.290 -0.502 0.000) 0.579 17.960 ( -0.152 -0.263 0.000) 0.303 ======================= Grid point 20 (10/20) ======================= q-point: ( 0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.754 ( 4.094 -7.092 0.000) 8.189 0.862 ( 1.273 -2.204 0.000) 2.545 0.950 ( 0.733 -1.270 0.000) 1.467 0.951 ( 0.946 -1.638 0.000) 1.891 1.285 ( -3.586 6.211 0.000) 7.172 1.357 ( -2.879 4.987 0.000) 5.758 1.422 ( 2.088 -3.617 0.000) 4.176 1.432 ( -0.030 0.052 0.000) 0.060 1.458 ( -0.649 1.124 0.000) 1.298 1.503 ( -0.482 0.835 0.000) 0.964 1.504 ( 0.937 -1.623 0.000) 1.874 1.607 ( -2.048 3.547 0.000) 4.096 1.661 ( -0.106 0.184 0.000) 0.213 1.704 ( 0.869 -1.506 0.000) 1.739 1.748 ( 2.620 -4.538 0.000) 5.240 1.848 ( -0.206 0.356 0.000) 0.411 1.896 ( 1.829 -3.169 0.000) 3.659 1.927 ( 0.613 -1.061 0.000) 1.225 1.949 ( 3.384 -5.862 0.000) 6.768 2.079 ( -0.753 1.304 0.000) 1.505 2.101 ( -0.540 0.935 0.000) 1.080 2.200 ( -1.152 1.995 0.000) 2.303 2.216 ( 0.521 -0.902 0.000) 1.041 2.229 ( 2.027 -3.512 0.000) 4.055 2.326 ( 0.729 -1.262 0.000) 1.458 2.329 ( -0.694 1.202 0.000) 1.388 2.358 ( 0.412 -0.713 0.000) 0.823 2.394 ( -2.271 3.934 0.000) 4.543 2.465 ( 1.607 -2.783 0.000) 3.214 2.546 ( -2.623 4.543 0.000) 5.246 2.602 ( -2.081 3.605 0.000) 4.163 2.624 ( -1.247 2.159 0.000) 2.493 2.707 ( -0.223 0.386 0.000) 0.445 2.773 ( -0.375 0.649 0.000) 0.749 2.825 ( -1.792 3.105 0.000) 3.585 2.827 ( 1.354 -2.345 0.000) 2.707 2.890 ( -0.589 1.020 0.000) 1.178 2.916 ( 2.594 -4.493 0.000) 5.188 2.948 ( 2.114 -3.661 0.000) 4.227 3.071 ( -2.179 3.774 0.000) 4.358 3.132 ( -2.006 3.474 0.000) 4.011 3.182 ( 0.893 -1.548 0.000) 1.787 3.200 ( -2.286 3.960 0.000) 4.572 3.239 ( -2.095 3.629 0.000) 4.191 3.294 ( 1.945 -3.370 0.000) 3.891 3.339 ( 2.906 -5.033 0.000) 5.812 3.520 ( -0.240 0.416 0.000) 0.481 3.607 ( -2.342 4.057 0.000) 4.684 3.651 ( 0.176 -0.305 0.000) 0.352 3.775 ( 1.214 -2.102 0.000) 2.428 3.791 ( 1.212 -2.099 0.000) 2.423 3.825 ( 3.205 -5.551 0.000) 6.410 3.980 ( -0.558 0.967 0.000) 1.117 3.991 ( -0.097 0.167 0.000) 0.193 4.005 ( 0.469 -0.812 0.000) 0.938 4.265 ( -1.009 1.748 0.000) 2.019 5.038 ( -0.297 0.514 0.000) 0.594 5.047 ( 0.100 -0.173 0.000) 0.200 5.120 ( -0.437 0.758 0.000) 0.875 5.147 ( 0.438 -0.759 0.000) 0.877 5.852 ( -3.227 5.590 0.000) 6.454 6.028 ( 3.564 -6.173 0.000) 7.128 6.076 ( -0.969 1.679 0.000) 1.939 6.178 ( 2.020 -3.499 0.000) 4.040 6.433 ( 1.573 -2.725 0.000) 3.147 6.443 ( 1.371 -2.374 0.000) 2.742 6.787 ( -2.462 4.264 0.000) 4.923 6.903 ( 2.981 -5.164 0.000) 5.963 7.211 ( -4.631 8.021 0.000) 9.262 7.398 ( 3.951 -6.843 0.000) 7.902 7.548 ( -1.938 3.356 0.000) 3.875 7.588 ( 0.352 -0.610 0.000) 0.704 7.664 ( 1.161 -2.011 0.000) 2.323 7.786 ( -1.415 2.451 0.000) 2.830 7.820 ( 0.157 -0.273 0.000) 0.315 8.492 ( -0.147 0.255 0.000) 0.294 8.732 ( -2.052 3.554 0.000) 4.104 8.797 ( 0.473 -0.820 0.000) 0.946 8.954 ( -3.595 6.227 0.000) 7.190 9.036 ( 0.729 -1.263 0.000) 1.458 9.169 ( 2.628 -4.551 0.000) 5.255 9.686 ( -0.633 1.096 0.000) 1.265 15.380 ( 0.153 -0.265 0.000) 0.306 15.636 ( 0.532 -0.921 0.000) 1.063 17.053 ( -3.151 5.458 0.000) 6.302 17.127 ( -4.114 7.125 0.000) 8.228 17.191 ( 2.709 -4.692 0.000) 5.418 17.308 ( 3.680 -6.375 0.000) 7.361 17.930 ( 0.054 -0.093 0.000) 0.107 17.958 ( -0.105 0.182 0.000) 0.210 ======================= Grid point 73 (11/20) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.365 ( 0.000 0.000 16.783) 16.783 0.365 ( 0.000 -0.000 16.783) 16.783 0.708 ( 0.000 -0.000 -14.941) 14.941 0.708 ( 0.000 0.000 -14.941) 14.941 0.712 ( -0.000 0.000 32.132) 32.132 1.276 ( 0.000 -0.000 7.062) 7.062 1.276 ( -0.000 -0.000 7.062) 7.062 1.339 ( -0.000 0.000 -25.119) 25.119 1.382 ( -0.000 0.000 -3.030) 3.030 1.382 ( 0.000 -0.000 -3.030) 3.030 1.668 ( 0.000 0.000 5.025) 5.025 1.668 ( 0.000 -0.000 5.025) 5.025 1.695 ( 0.000 -0.000 1.398) 1.398 1.746 ( 0.000 0.000 -3.235) 3.235 1.795 ( 0.000 0.000 3.341) 3.341 1.814 ( -0.000 0.000 -7.714) 7.714 1.814 ( 0.000 -0.000 -7.714) 7.714 1.886 ( 0.000 0.000 -4.810) 4.810 2.196 ( 0.000 0.000 2.326) 2.326 2.196 ( 0.000 -0.000 2.326) 2.326 2.203 ( 0.000 0.000 9.391) 9.391 2.233 ( 0.000 -0.000 -0.434) 0.434 2.233 ( 0.000 -0.000 -0.434) 0.434 2.418 ( 0.000 0.000 2.902) 2.902 2.418 ( -0.000 0.000 2.902) 2.902 2.423 ( 0.000 0.000 -9.992) 9.992 2.494 ( 0.000 -0.000 -4.208) 4.208 2.494 ( 0.000 0.000 -4.208) 4.208 2.520 ( -0.000 0.000 5.062) 5.062 2.520 ( 0.000 0.000 5.062) 5.062 2.556 ( 0.000 -0.000 11.095) 11.095 2.616 ( -0.000 0.000 -2.131) 2.131 2.616 ( 0.000 -0.000 -2.131) 2.131 2.747 ( 0.000 0.000 -6.437) 6.437 2.917 ( 0.000 0.000 2.946) 2.946 2.917 ( 0.000 -0.000 2.946) 2.946 3.024 ( 0.000 0.000 -6.103) 6.103 3.024 ( 0.000 0.000 -6.103) 6.103 3.230 ( 0.000 -0.000 7.689) 7.689 3.268 ( -0.000 0.000 7.184) 7.184 3.295 ( 0.000 -0.000 0.133) 0.133 3.302 ( 0.000 0.000 1.262) 1.262 3.302 ( 0.000 -0.000 1.262) 1.262 3.315 ( -0.000 0.000 0.527) 0.527 3.315 ( 0.000 -0.000 0.527) 0.527 3.393 ( 0.000 0.000 4.318) 4.318 3.400 ( -0.000 0.000 -4.453) 4.453 3.630 ( 0.000 0.000 -14.685) 14.685 3.672 ( 0.000 0.000 4.721) 4.721 3.672 ( -0.000 -0.000 4.721) 4.721 3.781 ( 0.000 0.000 -4.598) 4.598 3.781 ( 0.000 0.000 -4.598) 4.598 4.030 ( 0.000 -0.000 4.070) 4.070 4.132 ( 0.000 0.000 -4.559) 4.559 4.215 ( 0.000 0.000 7.303) 7.303 4.328 ( 0.000 0.000 -3.321) 3.321 4.994 ( 0.000 0.000 5.180) 5.180 4.994 ( 0.000 -0.000 5.180) 5.180 5.112 ( 0.000 0.000 -4.802) 4.802 5.112 ( 0.000 0.000 -4.802) 4.802 5.680 ( -0.000 -0.000 1.362) 1.362 5.711 ( -0.000 0.000 -1.195) 1.195 6.706 ( 0.000 0.000 1.443) 1.443 6.706 ( 0.000 0.000 1.443) 1.443 6.748 ( -0.000 -0.000 -2.263) 2.263 6.748 ( 0.000 -0.000 -2.263) 2.263 7.078 ( 0.000 -0.000 5.230) 5.230 7.078 ( 0.000 -0.000 5.230) 5.230 7.191 ( 0.000 0.000 -4.467) 4.467 7.191 ( 0.000 -0.000 -4.467) 4.467 7.633 ( 0.000 0.000 2.077) 2.077 7.633 ( -0.000 0.000 2.077) 2.077 7.700 ( 0.000 -0.000 -3.934) 3.934 7.700 ( -0.000 0.000 -3.934) 3.934 8.168 ( -0.000 -0.000 5.749) 5.749 8.168 ( 0.000 0.000 5.749) 5.749 8.239 ( -0.000 -0.000 1.240) 1.240 8.268 ( 0.000 0.000 -1.238) 1.238 8.277 ( -0.000 -0.000 -3.836) 3.836 8.277 ( 0.000 -0.000 -3.836) 3.836 9.637 ( 0.000 0.000 1.851) 1.851 9.680 ( -0.000 0.000 -1.825) 1.825 16.142 ( 0.000 0.000 1.252) 1.252 16.171 ( 0.000 -0.000 -1.253) 1.253 16.779 ( 0.000 -0.000 0.047) 0.047 16.779 ( -0.000 -0.000 0.047) 0.047 16.780 ( -0.000 0.000 -0.047) 0.047 16.780 ( 0.000 0.000 -0.047) 0.047 18.059 ( -0.000 0.000 0.204) 0.204 18.064 ( -0.000 0.000 -0.202) 0.202 ======================= Grid point 74 (12/20) ======================= q-point: ( 0.12 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.445 ( 7.697 4.444 12.189) 15.085 0.462 ( 7.777 4.490 12.827) 15.658 0.752 ( 3.731 2.154 -14.434) 15.064 0.756 ( 4.393 2.537 -13.459) 14.383 0.924 ( 14.602 8.431 23.117) 28.613 1.280 ( 0.959 0.554 6.958) 7.046 1.320 ( 2.716 1.568 3.081) 4.396 1.374 ( 0.660 0.381 -3.904) 3.978 1.430 ( 5.315 3.068 -13.306) 14.653 1.449 ( 4.343 2.508 -3.627) 6.189 1.629 ( -1.436 -0.829 1.752) 2.412 1.675 ( -1.281 -0.740 0.544) 1.576 1.714 ( -2.997 -1.730 2.662) 4.366 1.716 ( 1.142 0.659 -0.954) 1.628 1.755 ( 2.921 1.687 4.495) 5.620 1.859 ( -0.553 -0.319 -5.416) 5.453 1.877 ( 2.370 1.368 -5.348) 6.008 1.896 ( 4.443 2.565 -7.582) 9.155 2.068 ( -6.823 -3.940 3.436) 8.596 2.100 ( -7.571 -4.371 0.787) 8.778 2.173 ( -1.543 -0.891 3.687) 4.095 2.235 ( -0.486 -0.281 -1.854) 1.937 2.246 ( -1.690 -0.976 1.806) 2.659 2.327 ( -4.365 -2.520 -5.567) 7.509 2.398 ( -2.481 -1.432 2.653) 3.905 2.466 ( -2.406 -1.389 -0.410) 2.808 2.485 ( -1.920 -1.109 0.232) 2.229 2.490 ( -1.982 -1.145 3.494) 4.177 2.512 ( 1.038 0.600 2.193) 2.499 2.538 ( 3.814 2.202 5.401) 6.969 2.553 ( -1.359 -0.785 -2.120) 2.637 2.664 ( 6.078 3.509 -5.691) 9.036 2.700 ( 5.697 3.289 3.865) 7.630 2.759 ( 1.389 0.802 -1.584) 2.254 2.896 ( -2.645 -1.527 2.599) 4.011 2.900 ( -1.340 -0.774 3.121) 3.484 3.005 ( -1.829 -1.056 -5.526) 5.915 3.019 ( -2.288 -1.321 -6.186) 6.726 3.175 ( -8.195 -4.731 1.505) 9.582 3.181 ( -4.800 -2.771 4.041) 6.859 3.221 ( -5.177 -2.989 2.165) 6.358 3.233 ( -4.053 -2.340 2.320) 5.223 3.248 ( -3.671 -2.120 1.883) 4.638 3.283 ( -0.618 -0.357 4.600) 4.655 3.309 ( -1.033 -0.597 -3.178) 3.395 3.391 ( -0.834 -0.481 -3.597) 3.724 3.439 ( 2.829 1.634 3.473) 4.768 3.582 ( 0.430 0.248 -6.189) 6.208 3.700 ( 2.086 1.205 4.807) 5.377 3.769 ( 3.062 1.768 -3.747) 5.151 3.799 ( 1.133 0.654 -3.764) 3.985 3.813 ( 2.828 1.633 -4.975) 5.951 4.028 ( -0.565 -0.326 3.291) 3.355 4.110 ( -2.083 -1.203 -3.670) 4.388 4.202 ( -0.768 -0.443 6.526) 6.586 4.294 ( -2.755 -1.591 -2.269) 3.908 4.999 ( 0.466 0.269 4.393) 4.426 5.014 ( 1.442 0.832 5.341) 5.595 5.092 ( -1.311 -0.757 -3.416) 3.736 5.141 ( 1.532 0.884 -5.375) 5.658 5.680 ( -1.957 -1.130 0.156) 2.265 5.690 ( 1.068 0.616 -0.693) 1.414 6.687 ( -1.844 -1.064 1.452) 2.577 6.724 ( -2.078 -1.200 -1.485) 2.823 6.805 ( 5.910 3.412 0.228) 6.828 6.825 ( 1.028 0.594 0.520) 1.296 6.960 ( -5.229 -3.019 8.125) 10.123 7.058 ( -3.467 -2.002 3.944) 5.620 7.171 ( 1.421 0.820 -4.470) 4.762 7.194 ( -1.090 -0.629 -2.404) 2.714 7.507 ( -6.957 -4.017 1.771) 8.226 7.520 ( -11.251 -6.496 1.282) 13.054 7.646 ( -3.166 -1.828 -3.669) 5.179 7.669 ( -2.479 -1.431 -4.885) 5.662 8.044 ( -0.411 -0.238 2.576) 2.620 8.099 ( 2.814 1.625 -3.025) 4.439 8.321 ( 10.703 6.180 2.099) 12.536 8.335 ( 5.517 3.185 2.167) 6.729 8.534 ( 12.426 7.174 -1.473) 14.424 8.582 ( 9.671 5.584 -6.901) 13.128 9.544 ( -5.157 -2.977 8.692) 10.536 9.655 ( -1.855 -1.071 -2.969) 3.660 15.778 ( -14.035 -8.103 15.626) 22.512 15.997 ( -10.904 -6.295 -5.874) 13.894 16.799 ( 1.689 0.975 0.025) 1.950 16.799 ( 1.646 0.950 -0.029) 1.901 16.963 ( 11.449 6.610 4.388) 13.930 17.141 ( 13.866 8.005 -13.404) 20.881 18.017 ( -2.469 -1.426 1.732) 3.336 18.038 ( -1.997 -1.153 -0.498) 2.359 ======================= Grid point 75 (13/20) ======================= q-point: ( 0.25 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 57 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.656 ( 9.336 5.390 3.565) 11.355 0.669 ( 9.640 5.565 6.032) 12.660 0.885 ( 8.113 4.684 -9.528) 13.362 0.912 ( 9.292 5.365 -8.986) 13.996 1.142 ( 2.055 1.187 9.412) 9.706 1.304 ( -2.915 -1.683 -4.857) 5.910 1.389 ( 7.538 4.352 6.564) 10.902 1.407 ( -0.273 -0.158 3.209) 3.225 1.507 ( -0.183 -0.106 -1.765) 1.778 1.513 ( 1.762 1.018 0.610) 2.125 1.616 ( -4.808 -2.776 0.128) 5.553 1.622 ( 0.687 0.396 0.096) 0.799 1.704 ( 2.972 1.716 3.312) 4.769 1.772 ( -0.899 -0.519 3.661) 3.805 1.806 ( 0.364 0.210 3.421) 3.446 1.834 ( 0.562 0.324 -2.334) 2.422 1.919 ( -2.307 -1.332 1.981) 3.320 1.923 ( 3.294 1.902 -5.435) 6.634 1.991 ( 0.768 0.444 -7.185) 7.239 2.014 ( 2.815 1.625 -5.531) 6.416 2.156 ( -2.353 -1.359 1.653) 3.181 2.197 ( 0.940 0.543 0.824) 1.363 2.212 ( -3.112 -1.797 -3.125) 4.762 2.233 ( -3.044 -1.757 -2.600) 4.372 2.308 ( -3.510 -2.027 0.236) 4.060 2.352 ( -5.199 -3.002 -2.185) 6.389 2.441 ( -1.119 -0.646 0.977) 1.620 2.452 ( -1.771 -1.023 1.031) 2.291 2.518 ( -0.683 -0.394 2.284) 2.416 2.534 ( 0.529 0.305 -0.661) 0.900 2.645 ( 1.395 0.806 4.977) 5.232 2.741 ( -3.250 -1.876 -1.239) 3.952 2.767 ( -1.661 -0.959 0.105) 1.921 2.790 ( -2.706 -1.562 6.756) 7.444 2.833 ( 1.648 0.952 -1.924) 2.706 2.843 ( -2.980 -1.720 1.738) 3.855 2.907 ( -5.040 -2.910 -3.834) 6.969 2.942 ( -3.525 -2.035 -4.559) 6.111 3.045 ( 0.683 0.394 0.240) 0.824 3.067 ( -2.376 -1.372 -0.885) 2.882 3.125 ( -4.685 -2.705 4.063) 6.766 3.159 ( -1.986 -1.147 2.763) 3.591 3.210 ( 0.286 0.165 1.583) 1.617 3.236 ( -4.508 -2.603 -3.826) 6.460 3.296 ( 0.999 0.577 2.939) 3.157 3.365 ( -1.257 -0.726 -3.037) 3.366 3.502 ( 2.653 1.532 4.165) 5.170 3.583 ( -1.236 -0.714 -1.618) 2.157 3.747 ( 1.748 1.009 5.541) 5.897 3.821 ( 0.877 0.506 -3.354) 3.503 3.831 ( 2.457 1.419 -5.528) 6.214 3.884 ( 3.217 1.857 -5.961) 7.023 3.990 ( -2.819 -1.628 1.639) 3.644 4.034 ( -4.534 -2.618 -2.043) 5.620 4.187 ( -0.552 -0.318 4.049) 4.099 4.220 ( -3.483 -2.011 0.667) 4.077 5.015 ( 0.903 0.521 2.739) 2.931 5.043 ( 0.925 0.534 3.342) 3.509 5.077 ( 0.212 0.123 -0.463) 0.524 5.158 ( -0.049 -0.028 -4.209) 4.209 5.664 ( 1.220 0.705 2.776) 3.113 5.741 ( 3.688 2.129 -3.705) 5.645 6.611 ( -8.438 -4.872 3.047) 10.209 6.642 ( -7.759 -4.480 6.368) 10.992 6.643 ( -4.971 -2.870 -1.240) 5.873 6.791 ( -8.878 -5.126 -4.471) 11.184 6.935 ( -7.400 -4.272 0.329) 8.551 6.969 ( -0.343 -0.198 -1.625) 1.672 7.128 ( -2.248 -1.298 5.022) 5.653 7.272 ( 4.008 2.314 -6.615) 8.074 7.343 ( 3.183 1.838 7.084) 7.981 7.477 ( 3.522 2.034 -3.683) 5.487 7.627 ( 0.829 0.479 0.187) 0.975 7.649 ( 0.711 0.411 -1.736) 1.920 8.035 ( -2.002 -1.156 1.706) 2.873 8.180 ( 2.124 1.226 -11.652) 11.907 8.510 ( 8.805 5.084 6.985) 12.336 8.571 ( 10.359 5.981 2.563) 12.233 8.738 ( 5.478 3.162 -2.637) 6.853 8.777 ( 9.066 5.234 -4.347) 11.335 9.459 ( -2.529 -1.460 9.796) 10.222 9.612 ( -1.825 -1.054 -4.497) 4.967 15.576 ( -5.514 -3.184 10.533) 12.308 15.780 ( -7.853 -4.534 -7.179) 11.566 16.850 ( 2.712 1.566 0.032) 3.131 16.851 ( 2.811 1.623 -0.049) 3.246 17.183 ( 7.500 4.330 5.140) 10.071 17.332 ( 4.729 2.730 -7.865) 9.574 17.973 ( -1.497 -0.864 1.054) 2.024 17.990 ( -1.981 -1.144 -0.542) 2.351 ======================= Grid point 76 (14/20) ======================= q-point: ( 0.38 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.831 ( 6.054 3.495 0.220) 6.994 0.867 ( 7.622 4.401 -1.225) 8.886 1.074 ( 6.115 3.530 -2.125) 7.373 1.094 ( -0.098 -0.057 2.910) 2.912 1.128 ( 0.960 0.554 -1.499) 1.865 1.214 ( -5.125 -2.959 -4.218) 7.267 1.343 ( -3.401 -1.964 -1.156) 4.094 1.374 ( -1.807 -1.043 -3.405) 3.994 1.461 ( -2.790 -1.611 4.209) 5.301 1.530 ( 1.156 0.667 -1.888) 2.312 1.571 ( -0.150 -0.087 6.057) 6.059 1.653 ( 1.311 0.757 -0.928) 1.776 1.700 ( -2.910 -1.680 9.636) 10.205 1.773 ( 2.668 1.540 3.594) 4.733 1.820 ( 0.936 0.540 2.933) 3.126 1.874 ( 0.036 0.021 -3.078) 3.078 1.960 ( 1.098 0.634 -4.219) 4.405 1.968 ( -2.654 -1.532 -5.995) 6.733 2.039 ( 4.072 2.351 0.412) 4.720 2.064 ( -3.044 -1.757 -2.342) 4.223 2.085 ( 0.262 0.152 -0.085) 0.315 2.138 ( 4.205 2.428 -2.847) 5.629 2.192 ( -0.605 -0.349 2.936) 3.018 2.259 ( -0.592 -0.342 -2.514) 2.605 2.265 ( -2.988 -1.725 -1.394) 3.721 2.298 ( 2.147 1.240 -3.381) 4.192 2.443 ( 1.256 0.725 2.022) 2.489 2.446 ( 0.184 0.106 0.844) 0.870 2.497 ( -2.728 -1.575 1.039) 3.317 2.497 ( -3.148 -1.818 2.219) 4.259 2.581 ( -0.936 -0.540 -0.623) 1.247 2.585 ( -5.619 -3.244 0.498) 6.507 2.680 ( -2.731 -1.577 1.437) 3.465 2.735 ( -2.020 -1.166 -3.019) 3.815 2.805 ( -2.160 -1.247 2.599) 3.602 2.835 ( 1.239 0.716 -0.222) 1.448 2.916 ( 1.787 1.032 0.114) 2.066 2.932 ( 1.171 0.676 -0.404) 1.411 2.998 ( -4.643 -2.681 4.023) 6.703 3.078 ( -2.890 -1.668 -2.135) 3.961 3.084 ( 1.035 0.598 2.894) 3.131 3.112 ( -2.437 -1.407 -1.136) 3.035 3.170 ( 2.098 1.211 -0.782) 2.545 3.181 ( -3.747 -2.163 -2.048) 4.787 3.338 ( 2.300 1.328 1.133) 2.887 3.370 ( 1.921 1.109 -1.495) 2.675 3.541 ( -1.741 -1.005 2.067) 2.883 3.560 ( 2.749 1.587 2.342) 3.945 3.773 ( 0.468 0.270 5.931) 5.956 3.835 ( 0.048 0.028 -2.066) 2.066 3.867 ( 0.351 0.203 -4.038) 4.059 3.902 ( -2.460 -1.420 -2.153) 3.564 3.924 ( -4.537 -2.619 -0.810) 5.301 3.955 ( 1.066 0.615 -5.467) 5.603 4.153 ( -2.131 -1.230 3.755) 4.489 4.181 ( 0.164 0.095 1.142) 1.157 5.036 ( 0.845 0.488 1.905) 2.140 5.064 ( 1.015 0.586 1.274) 1.731 5.087 ( 0.359 0.207 0.381) 0.563 5.145 ( -0.830 -0.479 -2.637) 2.806 5.741 ( 5.109 2.949 4.990) 7.726 5.861 ( 6.866 3.964 -5.190) 9.476 6.334 ( -11.769 -6.795 4.269) 14.245 6.434 ( -13.646 -7.878 -4.082) 16.277 6.563 ( -2.369 -1.368 1.183) 2.980 6.604 ( -4.118 -2.377 -2.652) 5.444 6.791 ( -4.494 -2.594 4.567) 6.912 6.907 ( -3.009 -1.737 -5.713) 6.686 7.133 ( 1.090 0.630 7.781) 7.882 7.325 ( 1.767 1.020 -8.070) 8.324 7.541 ( 9.597 5.541 3.687) 11.679 7.585 ( 4.978 2.874 -0.225) 5.753 7.667 ( 2.570 1.484 1.929) 3.539 7.678 ( 1.123 0.649 1.223) 1.783 7.947 ( -5.624 -3.247 3.364) 7.314 8.181 ( -1.351 -0.780 -16.990) 17.062 8.681 ( 5.672 3.275 7.433) 9.908 8.762 ( 6.453 3.726 3.941) 8.429 8.840 ( 3.134 1.809 0.179) 3.623 8.937 ( 5.029 2.903 -5.431) 7.950 9.420 ( -1.053 -0.608 8.281) 8.369 9.577 ( -1.225 -0.707 -5.364) 5.547 15.491 ( -2.383 -1.376 7.161) 7.671 15.648 ( -3.893 -2.248 -6.223) 7.677 16.910 ( 2.284 1.319 0.136) 2.641 16.914 ( 2.386 1.377 -0.153) 2.759 17.299 ( 3.018 1.743 3.857) 5.198 17.396 ( 1.417 0.818 -4.384) 4.679 17.947 ( -0.783 -0.452 0.373) 0.978 17.955 ( -1.065 -0.615 -0.314) 1.270 ======================= Grid point 77 (15/20) ======================= q-point: (-0.50 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 34 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.906 ( 0.000 0.000 1.146) 1.146 0.980 ( 0.000 0.000 -5.297) 5.297 1.048 ( 0.000 0.000 2.604) 2.604 1.097 ( 0.000 0.000 -0.014) 0.014 1.103 ( 0.000 0.000 -2.321) 2.321 1.108 ( -0.000 -0.000 -1.273) 1.273 1.392 ( -0.000 -0.000 2.229) 2.229 1.438 ( 0.000 0.000 2.606) 2.606 1.469 ( -0.000 -0.000 -4.801) 4.801 1.511 ( 0.000 0.000 -3.577) 3.577 1.516 ( 0.000 0.000 6.446) 6.446 1.648 ( 0.000 0.000 -4.860) 4.860 1.672 ( 0.000 0.000 10.863) 10.863 1.823 ( 0.000 0.000 3.180) 3.180 1.827 ( -0.000 -0.000 3.314) 3.314 1.865 ( 0.000 0.000 -0.789) 0.789 1.909 ( 0.000 0.000 -5.729) 5.729 1.965 ( 0.000 0.000 -5.041) 5.041 2.018 ( 0.000 0.000 -0.631) 0.631 2.061 ( 0.000 0.000 -3.521) 3.521 2.123 ( 0.000 0.000 2.271) 2.271 2.183 ( 0.000 0.000 -2.003) 2.003 2.187 ( 0.000 0.000 -1.957) 1.957 2.190 ( 0.000 0.000 -3.046) 3.046 2.314 ( 0.000 0.000 2.180) 2.180 2.360 ( 0.000 0.000 -1.532) 1.532 2.397 ( 0.000 0.000 1.743) 1.743 2.408 ( 0.000 0.000 1.529) 1.529 2.477 ( 0.000 0.000 2.928) 2.928 2.508 ( 0.000 0.000 1.914) 1.914 2.521 ( 0.000 0.000 0.501) 0.501 2.567 ( 0.000 0.000 -2.014) 2.014 2.686 ( 0.000 0.000 1.114) 1.114 2.732 ( 0.000 0.000 -3.405) 3.405 2.765 ( 0.000 0.000 8.261) 8.261 2.884 ( -0.000 -0.000 -2.528) 2.528 2.896 ( 0.000 0.000 2.423) 2.423 2.945 ( 0.000 0.000 -1.844) 1.844 2.957 ( 0.000 0.000 -1.787) 1.787 2.994 ( 0.000 0.000 -4.154) 4.154 3.075 ( 0.000 0.000 0.984) 0.984 3.108 ( 0.000 0.000 -1.811) 1.811 3.128 ( 0.000 0.000 5.269) 5.269 3.204 ( 0.000 0.000 -0.678) 0.678 3.371 ( 0.000 0.000 0.799) 0.799 3.401 ( 0.000 0.000 -1.830) 1.830 3.521 ( 0.000 0.000 3.477) 3.477 3.608 ( 0.000 0.000 -1.237) 1.237 3.768 ( 0.000 0.000 7.344) 7.344 3.829 ( 0.000 0.000 -2.583) 2.583 3.844 ( 0.000 0.000 -0.709) 0.709 3.869 ( 0.000 0.000 1.205) 1.205 3.890 ( 0.000 0.000 -5.248) 5.248 3.966 ( 0.000 0.000 -5.640) 5.640 4.129 ( 0.000 0.000 4.904) 4.904 4.186 ( 0.000 0.000 -0.525) 0.525 5.047 ( 0.000 0.000 1.927) 1.927 5.079 ( 0.000 0.000 2.455) 2.455 5.090 ( 0.000 0.000 -1.723) 1.723 5.133 ( 0.000 0.000 -2.092) 2.092 5.830 ( 0.000 0.000 7.071) 7.071 5.997 ( 0.000 0.000 -7.108) 7.108 6.168 ( 0.000 0.000 1.443) 1.443 6.210 ( 0.000 0.000 -2.030) 2.030 6.535 ( 0.000 0.000 0.894) 0.894 6.561 ( 0.000 0.000 -1.456) 1.456 6.740 ( 0.000 0.000 4.803) 4.803 6.872 ( 0.000 0.000 -6.837) 6.837 7.147 ( 0.000 0.000 7.945) 7.945 7.346 ( 0.000 0.000 -8.763) 8.763 7.656 ( 0.000 0.000 1.212) 1.212 7.661 ( -0.000 -0.000 -0.125) 0.125 7.680 ( 0.000 0.000 5.192) 5.192 7.773 ( 0.000 0.000 -3.048) 3.048 7.806 ( 0.000 0.000 10.559) 10.559 8.158 ( 0.000 0.000 -19.451) 19.451 8.747 ( 0.000 0.000 7.236) 7.236 8.853 ( 0.000 0.000 -0.507) 0.507 8.861 ( -0.000 -0.000 5.954) 5.954 8.996 ( 0.000 0.000 -5.440) 5.440 9.408 ( 0.000 0.000 7.266) 7.266 9.562 ( 0.000 0.000 -5.655) 5.655 15.464 ( 0.000 0.000 6.179) 6.179 15.604 ( 0.000 0.000 -5.710) 5.710 16.939 ( 0.000 0.000 0.193) 0.193 16.943 ( 0.000 0.000 -0.206) 0.206 17.331 ( 0.000 0.000 3.271) 3.271 17.410 ( 0.000 0.000 -3.428) 3.428 17.938 ( 0.000 0.000 0.204) 0.204 17.943 ( 0.000 0.000 -0.221) 0.221 ======================= Grid point 83 (16/20) ======================= q-point: ( 0.12 0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.589 ( 4.843 8.388 9.433) 13.520 0.622 ( 6.769 11.724 6.697) 15.103 0.823 ( 2.716 4.704 -11.409) 12.636 0.848 ( 4.195 7.265 -12.547) 15.093 1.168 ( 7.114 12.322 13.956) 19.931 1.266 ( -0.498 -0.863 5.996) 6.078 1.365 ( -0.802 -1.388 -3.436) 3.792 1.407 ( 0.720 1.247 -3.398) 3.690 1.456 ( 3.339 5.784 3.215) 7.412 1.559 ( 2.178 3.773 -2.992) 5.285 1.584 ( -1.558 -2.699 2.004) 3.705 1.650 ( -1.988 -3.444 -3.333) 5.188 1.708 ( 1.572 2.722 3.162) 4.458 1.761 ( 2.554 4.424 3.070) 5.960 1.790 ( -0.508 -0.880 5.051) 5.152 1.868 ( -1.557 -2.696 -0.726) 3.197 1.883 ( 2.024 3.506 -6.586) 7.731 1.959 ( -4.434 -7.680 0.768) 8.901 1.963 ( 1.633 2.829 -8.238) 8.862 2.003 ( -0.038 -0.066 -4.072) 4.073 2.161 ( 0.136 0.235 2.327) 2.343 2.201 ( -1.834 -3.176 1.239) 3.871 2.223 ( -0.221 -0.382 -2.242) 2.285 2.247 ( -2.630 -4.556 -3.789) 6.484 2.341 ( -2.694 -4.667 1.551) 5.607 2.401 ( -3.295 -5.708 -2.905) 7.203 2.456 ( -0.757 -1.312 3.326) 3.655 2.471 ( 0.084 0.146 2.784) 2.789 2.508 ( -1.629 -2.821 -0.330) 3.274 2.516 ( 0.086 0.149 -2.098) 2.105 2.618 ( 2.014 3.489 5.446) 6.774 2.739 ( 0.779 1.349 -5.007) 5.244 2.780 ( 0.612 1.060 3.241) 3.464 2.796 ( 2.016 3.492 4.903) 6.348 2.849 ( -2.373 -4.111 2.434) 5.334 2.859 ( -0.817 -1.414 0.100) 1.636 2.928 ( -3.581 -6.203 -3.719) 8.071 2.976 ( -1.522 -2.636 -4.830) 5.709 3.070 ( -2.293 -3.971 0.380) 4.602 3.095 ( -2.758 -4.777 -0.946) 5.596 3.130 ( -2.201 -3.812 2.214) 4.927 3.167 ( -1.245 -2.157 0.358) 2.516 3.232 ( -0.607 -1.051 3.498) 3.702 3.262 ( -0.520 -0.901 5.239) 5.341 3.284 ( -1.146 -1.985 -2.732) 3.566 3.368 ( -0.983 -1.702 -4.334) 4.759 3.486 ( 1.515 2.623 4.388) 5.332 3.596 ( 0.081 0.141 -3.307) 3.311 3.725 ( 0.779 1.349 5.436) 5.655 3.809 ( 0.941 1.630 -3.359) 3.851 3.838 ( 1.148 1.989 -4.390) 4.954 3.850 ( 1.932 3.346 -6.299) 7.389 4.003 ( -1.459 -2.527 2.255) 3.688 4.059 ( -2.361 -4.090 -2.483) 5.335 4.190 ( -0.410 -0.710 4.809) 4.878 4.242 ( -1.928 -3.340 -0.274) 3.867 5.008 ( 0.445 0.770 3.078) 3.204 5.043 ( 0.951 1.647 5.200) 5.537 5.068 ( -0.603 -1.045 -1.972) 2.312 5.164 ( 0.510 0.883 -4.990) 5.093 5.656 ( -0.193 -0.335 2.349) 2.381 5.722 ( 1.596 2.765 -3.203) 4.523 6.636 ( -2.189 -3.792 1.377) 4.590 6.677 ( -2.693 -4.665 -2.311) 5.862 6.708 ( -6.685 -11.579 9.113) 16.181 6.826 ( -1.891 -3.275 -0.763) 3.858 6.968 ( -1.510 -2.616 -0.612) 3.082 7.016 ( -2.140 -3.707 -5.030) 6.605 7.085 ( 0.015 0.027 7.665) 7.665 7.260 ( 1.176 2.037 -7.396) 7.761 7.353 ( -1.474 -2.553 6.429) 7.073 7.499 ( -0.469 -0.812 -5.778) 5.854 7.563 ( 0.451 0.782 3.380) 3.499 7.657 ( -0.281 -0.487 -5.180) 5.210 8.037 ( -0.369 -0.639 4.336) 4.398 8.207 ( 2.671 4.626 -11.314) 12.512 8.403 ( 5.504 9.533 8.273) 13.770 8.564 ( 5.574 9.655 -5.734) 12.536 8.645 ( 4.295 7.438 3.255) 9.185 8.751 ( 4.922 8.525 -4.664) 10.893 9.474 ( -1.920 -3.325 10.232) 10.929 9.626 ( -0.958 -1.659 -4.304) 4.711 15.613 ( -3.996 -6.921 11.924) 14.354 15.830 ( -5.176 -8.965 -7.231) 12.627 16.834 ( 1.661 2.878 0.437) 3.351 16.844 ( 1.850 3.205 -0.438) 3.726 17.130 ( 4.877 8.447 5.310) 11.105 17.295 ( 3.374 5.844 -9.336) 11.520 17.983 ( -0.998 -1.728 1.328) 2.397 18.003 ( -1.211 -2.098 -0.592) 2.494 ======================= Grid point 84 (17/20) ======================= q-point: ( 0.25 0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.757 ( 6.406 4.797 4.638) 9.250 0.830 ( 4.061 8.941 1.804) 9.985 0.938 ( 7.200 0.772 -5.055) 8.831 1.030 ( 7.851 6.242 -9.383) 13.735 1.200 ( -4.738 1.866 5.092) 7.202 1.299 ( -3.737 -0.263 -3.391) 5.053 1.345 ( 2.265 -1.922 1.162) 3.190 1.386 ( -2.619 -3.585 -1.717) 4.760 1.488 ( -4.068 -7.406 2.852) 8.919 1.518 ( -3.366 -1.994 1.108) 4.066 1.569 ( 1.915 1.408 4.438) 5.035 1.624 ( 2.520 1.012 -0.401) 2.745 1.720 ( -1.678 -2.097 3.041) 4.057 1.770 ( -1.689 0.496 4.896) 5.203 1.835 ( 1.525 0.475 -1.546) 2.223 1.856 ( 2.067 5.298 2.219) 6.105 1.937 ( 5.865 2.386 3.540) 7.255 1.947 ( 0.604 -0.823 -2.808) 2.988 1.990 ( -1.525 1.636 -5.641) 6.068 2.058 ( 4.592 0.853 -4.602) 6.557 2.123 ( -2.226 0.396 -0.348) 2.288 2.145 ( -4.867 -3.053 -2.599) 6.306 2.181 ( 1.468 -3.341 0.979) 3.778 2.236 ( -0.058 -2.744 -2.242) 3.544 2.268 ( -0.946 -0.562 -1.789) 2.100 2.324 ( -1.288 2.283 -4.272) 5.012 2.424 ( -0.520 -2.622 3.820) 4.662 2.457 ( -0.533 1.102 0.687) 1.404 2.497 ( -0.051 0.076 0.920) 0.925 2.524 ( 1.237 0.498 -1.862) 2.290 2.597 ( -2.680 -4.732 1.104) 5.549 2.614 ( -5.999 -9.008 0.103) 10.824 2.734 ( -3.744 -1.094 3.230) 5.064 2.775 ( -3.104 -1.463 1.776) 3.864 2.829 ( 2.345 0.259 0.497) 2.411 2.845 ( -3.032 0.043 -1.353) 3.321 2.905 ( 0.127 2.360 0.424) 2.401 2.936 ( -1.017 1.228 -0.505) 1.673 3.046 ( -2.647 -1.597 2.969) 4.286 3.066 ( 1.978 -0.252 0.974) 2.219 3.083 ( 1.096 0.286 -0.347) 1.184 3.134 ( -0.474 -1.444 -2.603) 3.014 3.197 ( -5.005 0.911 0.401) 5.103 3.238 ( -1.690 1.529 -1.252) 2.601 3.287 ( 3.175 -1.119 1.548) 3.705 3.339 ( 0.661 -1.822 -2.996) 3.568 3.528 ( 1.540 0.737 4.116) 4.456 3.571 ( -1.875 -0.754 0.384) 2.057 3.751 ( 1.532 -0.236 6.222) 6.412 3.828 ( 0.311 0.244 -1.997) 2.036 3.869 ( 0.447 1.202 -4.482) 4.662 3.919 ( 0.288 0.743 -5.363) 5.422 3.935 ( -0.828 -2.880 -1.370) 3.295 3.959 ( -3.673 -4.741 -1.579) 6.202 4.161 ( -1.506 -2.517 4.052) 5.003 4.195 ( -0.747 0.186 0.921) 1.200 5.028 ( 0.816 0.826 1.881) 2.210 5.060 ( 0.326 0.967 0.691) 1.233 5.074 ( 1.048 0.111 2.171) 2.414 5.163 ( -1.059 0.014 -3.696) 3.845 5.694 ( 3.440 2.911 4.308) 6.234 5.804 ( 4.221 4.185 -4.903) 7.705 6.439 ( -10.299 -10.987 6.110) 16.251 6.550 ( -6.591 -6.206 -1.459) 9.170 6.561 ( -3.378 -5.529 -0.041) 6.480 6.619 ( -6.521 -11.715 -5.687) 14.564 6.857 ( -4.338 -1.680 5.470) 7.181 6.985 ( -3.462 1.929 -5.764) 6.995 7.088 ( 1.674 -2.596 7.756) 8.349 7.289 ( 1.925 -0.805 -9.583) 9.808 7.458 ( 6.726 7.692 5.999) 11.848 7.553 ( 3.481 5.153 -1.783) 6.470 7.617 ( 3.404 0.923 3.065) 4.673 7.678 ( 1.383 2.084 -2.294) 3.394 7.992 ( -3.131 -2.881 5.493) 6.948 8.231 ( -2.694 1.560 -16.060) 16.359 8.602 ( 7.469 5.949 7.526) 12.158 8.734 ( 4.275 8.044 -0.744) 9.140 8.790 ( 5.367 3.555 1.624) 6.639 8.897 ( 4.033 5.321 -4.096) 7.833 9.422 ( -1.120 -2.135 9.999) 10.285 9.597 ( -1.178 -0.323 -5.653) 5.783 15.512 ( -2.506 -3.060 7.975) 8.902 15.682 ( -3.999 -4.924 -6.542) 9.113 16.902 ( 2.033 4.071 0.649) 4.596 16.918 ( 1.886 4.780 -0.658) 5.180 17.254 ( 3.451 2.179 4.209) 5.863 17.364 ( 1.829 0.061 -5.173) 5.487 17.955 ( -0.787 -0.892 0.599) 1.332 17.967 ( -1.061 -1.056 -0.452) 1.564 ======================= Grid point 85 (18/20) ======================= q-point: ( 0.38 0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.864 ( 3.643 -1.585 0.586) 4.016 0.912 ( 1.738 -2.881 -2.886) 4.433 1.021 ( 3.507 -0.767 3.971) 5.353 1.095 ( -2.829 -2.301 2.289) 4.306 1.139 ( -1.919 0.193 -3.423) 3.929 1.197 ( -6.268 0.573 -3.677) 7.289 1.357 ( 3.273 3.530 -0.746) 4.871 1.396 ( 6.188 2.714 -3.758) 7.731 1.433 ( 0.169 -0.994 2.619) 2.806 1.495 ( 0.825 -2.819 -1.785) 3.437 1.560 ( -3.135 -1.925 3.647) 5.180 1.645 ( -0.598 -1.067 -2.157) 2.479 1.688 ( -1.530 0.328 7.965) 8.118 1.793 ( 3.546 0.640 3.525) 5.040 1.850 ( -1.883 1.156 1.936) 2.938 1.867 ( -0.231 -0.941 -0.964) 1.367 1.909 ( 0.385 -1.727 -2.737) 3.259 1.971 ( 1.182 0.434 -2.292) 2.615 2.012 ( -1.577 -3.364 -1.748) 4.105 2.049 ( -1.997 -0.420 -3.703) 4.228 2.096 ( -0.510 -3.896 1.074) 4.073 2.146 ( -0.720 -6.120 -2.223) 6.551 2.177 ( 1.612 -0.163 -2.792) 3.228 2.190 ( 0.828 -0.332 -3.095) 3.220 2.296 ( 4.355 6.668 4.606) 9.200 2.379 ( 0.436 3.751 -0.489) 3.808 2.413 ( -1.306 -0.689 1.618) 2.190 2.439 ( 0.235 -0.117 3.506) 3.515 2.452 ( -1.938 -2.010 0.427) 2.825 2.514 ( 0.909 0.819 -0.095) 1.227 2.554 ( -1.689 -1.434 -0.318) 2.239 2.586 ( -0.268 2.028 -1.277) 2.411 2.685 ( -2.211 1.845 -0.016) 2.879 2.708 ( -0.544 -1.294 -2.842) 3.170 2.809 ( -2.019 2.942 5.852) 6.854 2.877 ( 2.091 0.830 -1.425) 2.663 2.921 ( 1.205 0.383 0.730) 1.460 2.937 ( -0.809 -0.582 0.901) 1.344 2.983 ( -2.853 1.120 0.238) 3.074 3.029 ( -4.695 -1.041 -2.700) 5.516 3.100 ( 1.821 -0.258 3.988) 4.392 3.142 ( -2.710 2.732 -0.804) 3.931 3.156 ( -3.633 1.142 -1.489) 4.089 3.188 ( -0.063 -0.044 -1.295) 1.297 3.335 ( 2.921 -1.198 0.924) 3.290 3.372 ( 2.817 -1.122 -1.915) 3.586 3.530 ( -0.686 -0.253 2.235) 2.352 3.584 ( 2.472 0.821 -0.130) 2.608 3.767 ( 0.404 -0.578 6.960) 6.995 3.818 ( -0.345 -1.703 -0.436) 1.791 3.837 ( -1.201 -3.187 -0.136) 3.408 3.857 ( -1.053 -3.753 0.295) 3.909 3.902 ( -0.356 0.957 -5.564) 5.657 3.954 ( 0.617 -0.625 -6.204) 6.266 4.124 ( -0.342 -1.124 5.771) 5.890 4.200 ( -0.294 1.549 -1.406) 2.113 5.047 ( 0.413 0.664 1.851) 2.009 5.076 ( 0.237 0.331 2.288) 2.324 5.090 ( 0.647 0.507 -1.055) 1.338 5.139 ( -1.039 -0.416 -2.344) 2.598 5.810 ( 4.378 4.244 5.601) 8.279 5.944 ( 6.616 4.238 -5.692) 9.702 6.190 ( -6.475 -7.509 2.744) 10.288 6.266 ( -9.851 -8.617 -3.652) 13.588 6.500 ( 0.414 -4.095 0.609) 4.160 6.522 ( 0.755 -5.321 -1.390) 5.551 6.791 ( -3.652 2.631 6.038) 7.530 6.948 ( -4.265 5.001 -7.808) 10.207 7.095 ( 2.795 -4.206 8.121) 9.563 7.310 ( 2.509 -3.120 -10.575) 11.308 7.611 ( 3.261 2.612 4.983) 6.503 7.666 ( 2.205 2.544 3.262) 4.688 7.686 ( 2.601 2.685 0.190) 3.743 7.729 ( 3.083 3.938 0.851) 5.073 7.880 ( -6.140 -3.398 6.275) 9.413 8.187 ( -2.563 0.611 -18.909) 19.092 8.740 ( 2.808 3.272 6.919) 8.153 8.845 ( 1.960 3.516 3.442) 5.296 8.871 ( 0.734 1.698 -0.251) 1.867 8.982 ( 2.006 1.203 -4.935) 5.461 9.394 ( 0.119 -1.807 9.719) 9.886 9.581 ( -1.068 1.026 -6.526) 6.692 15.464 ( -0.707 -1.211 6.181) 6.338 15.604 ( -1.153 -2.040 -5.681) 6.145 16.964 ( -0.285 4.427 0.803) 4.509 16.983 ( -0.679 5.358 -0.819) 5.462 17.297 ( 2.137 -2.198 3.177) 4.415 17.374 ( 1.754 -3.215 -3.369) 4.976 17.939 ( -0.309 -0.298 0.402) 0.588 17.949 ( -0.474 -0.036 -0.408) 0.626 ======================= Grid point 92 (19/20) ======================= q-point: ( 0.25 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 57 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.808 ( -0.242 -0.420 2.957) 2.996 0.891 ( -2.377 -4.118 -4.265) 6.387 0.976 ( 2.249 3.895 5.244) 6.909 1.118 ( -4.505 -7.803 6.002) 10.827 1.154 ( 2.935 5.084 -10.751) 12.249 1.242 ( -1.007 -1.744 -4.007) 4.485 1.374 ( 1.670 2.892 1.443) 3.638 1.388 ( -0.189 -0.327 1.081) 1.146 1.403 ( 1.731 2.999 -1.089) 3.630 1.450 ( -1.261 -2.184 -3.320) 4.169 1.572 ( -0.967 -1.674 4.220) 4.642 1.650 ( 0.056 0.097 -1.299) 1.304 1.711 ( 0.550 0.953 3.863) 4.017 1.759 ( -0.324 -0.561 6.911) 6.941 1.827 ( 0.395 0.685 -5.329) 5.387 1.889 ( -1.093 -1.893 -3.180) 3.859 1.911 ( -0.563 -0.975 5.384) 5.500 1.984 ( -3.353 -5.808 -0.910) 6.768 1.988 ( -1.630 -2.824 1.911) 3.779 2.065 ( -1.683 -2.915 -0.768) 3.452 2.073 ( 1.301 2.253 -4.137) 4.887 2.120 ( -0.650 -1.126 -4.727) 4.902 2.142 ( -0.493 -0.855 -0.282) 1.026 2.203 ( -0.595 -1.031 -4.229) 4.393 2.299 ( 3.631 6.288 4.900) 8.760 2.377 ( -0.386 -0.669 5.185) 5.242 2.409 ( 2.866 4.964 -2.498) 6.252 2.435 ( -1.887 -3.269 1.932) 4.241 2.465 ( -1.445 -2.502 0.443) 2.923 2.525 ( 0.442 0.766 0.865) 1.237 2.549 ( -0.114 -0.198 -3.258) 3.266 2.592 ( 1.875 3.247 -3.156) 4.901 2.732 ( 0.708 1.227 1.746) 2.249 2.759 ( -0.601 -1.042 -0.307) 1.241 2.803 ( -0.922 -1.597 0.965) 2.081 2.847 ( -0.080 -0.138 -1.892) 1.899 2.925 ( 0.235 0.406 2.741) 2.781 2.964 ( 0.285 0.494 0.561) 0.800 3.028 ( -1.074 -1.860 3.724) 4.299 3.035 ( 0.156 0.270 4.367) 4.378 3.107 ( 0.228 0.395 -3.107) 3.141 3.117 ( 0.161 0.280 -2.483) 2.504 3.231 ( 0.200 0.347 0.592) 0.714 3.256 ( 0.264 0.458 1.172) 1.286 3.284 ( -0.090 -0.156 -3.459) 3.464 3.303 ( -0.485 -0.840 -2.670) 2.841 3.532 ( -0.085 -0.147 1.792) 1.800 3.568 ( 0.947 1.640 0.260) 1.911 3.749 ( 0.119 0.205 7.170) 7.174 3.817 ( -1.042 -1.805 1.212) 2.411 3.830 ( -2.449 -4.242 0.350) 4.911 3.844 ( -2.736 -4.740 -0.311) 5.482 3.909 ( 0.203 0.351 -5.370) 5.385 3.946 ( -0.048 -0.083 -6.974) 6.974 4.122 ( -0.595 -1.031 6.406) 6.515 4.213 ( 0.763 1.321 -2.081) 2.581 5.046 ( 0.580 1.005 1.686) 2.047 5.078 ( 0.008 0.013 3.135) 3.135 5.083 ( 0.818 1.417 -1.187) 2.021 5.150 ( -0.727 -1.259 -2.781) 3.138 5.788 ( 3.793 6.569 4.578) 8.860 5.904 ( 3.539 6.130 -5.145) 8.751 6.214 ( -6.523 -11.298 3.956) 13.633 6.321 ( -7.852 -13.600 -5.149) 16.526 6.472 ( -2.023 -3.505 0.109) 4.048 6.476 ( -2.318 -4.015 -0.298) 4.645 6.858 ( 0.506 0.877 6.906) 6.980 7.027 ( -1.731 -2.999 8.039) 8.754 7.035 ( 1.515 2.624 -8.681) 9.195 7.246 ( -1.558 -2.699 -11.395) 11.814 7.603 ( 3.617 6.265 5.965) 9.376 7.654 ( 1.245 2.156 4.818) 5.423 7.669 ( 3.613 6.259 0.862) 7.278 7.730 ( 1.552 2.689 -2.337) 3.886 7.916 ( -2.806 -4.860 7.428) 9.310 8.220 ( -1.106 -1.916 -18.604) 18.735 8.728 ( 3.562 6.170 6.530) 9.664 8.853 ( 1.221 2.115 5.689) 6.191 8.867 ( 3.032 5.251 -5.363) 8.095 8.968 ( 1.089 1.886 -3.621) 4.226 9.383 ( -0.965 -1.672 11.839) 11.996 9.598 ( 0.157 0.272 -7.186) 7.193 15.464 ( -0.993 -1.719 6.183) 6.494 15.604 ( -1.653 -2.864 -5.652) 6.548 17.000 ( 3.125 5.412 1.194) 6.363 17.028 ( 3.485 6.037 -1.207) 7.075 17.256 ( -1.056 -1.829 3.047) 3.707 17.331 ( -1.864 -3.229 -3.279) 4.965 17.941 ( -0.269 -0.467 0.531) 0.757 17.953 ( -0.198 -0.343 -0.528) 0.659 ======================= Grid point 93 (20/20) ======================= q-point: ( 0.38 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.773 ( 2.832 -4.906 1.946) 5.990 0.829 ( 1.731 -2.998 -2.743) 4.417 1.021 ( 0.680 -1.179 6.426) 6.569 1.029 ( 0.529 -0.917 7.051) 7.130 1.210 ( -0.903 1.564 -10.375) 10.531 1.215 ( -1.457 2.523 -8.370) 8.862 1.396 ( -0.279 0.483 0.901) 1.060 1.427 ( 0.522 -0.904 1.869) 2.141 1.443 ( -1.205 2.087 -2.142) 3.224 1.472 ( -0.535 0.927 -1.890) 2.172 1.524 ( 0.797 -1.380 3.911) 4.223 1.624 ( 0.241 -0.417 -4.306) 4.333 1.719 ( -1.424 2.467 6.516) 7.111 1.793 ( 0.906 -1.570 4.786) 5.118 1.827 ( 1.398 -2.422 3.969) 4.855 1.864 ( -0.551 0.954 1.016) 1.499 1.873 ( 1.696 -2.938 -3.389) 4.795 1.907 ( 2.659 -4.605 -1.980) 5.674 1.956 ( 0.016 -0.028 3.434) 3.434 2.041 ( -1.132 1.960 -2.758) 3.568 2.075 ( -0.283 0.490 -0.460) 0.729 2.127 ( 2.030 -3.517 -4.861) 6.334 2.132 ( -0.724 1.253 -4.568) 4.792 2.148 ( 1.297 -2.247 -4.569) 5.254 2.367 ( 0.801 -1.388 3.184) 3.564 2.419 ( 0.053 -0.092 0.387) 0.402 2.422 ( -0.691 1.197 6.356) 6.505 2.449 ( -2.518 4.362 3.689) 6.243 2.469 ( 1.772 -3.068 4.178) 5.478 2.524 ( -2.461 4.262 -2.204) 5.393 2.565 ( -1.280 2.216 -4.578) 5.245 2.609 ( 0.456 -0.789 -5.687) 5.759 2.691 ( -1.579 2.734 3.166) 4.471 2.776 ( -2.394 4.146 -3.671) 6.033 2.799 ( 3.384 -5.862 2.310) 7.152 2.855 ( 1.109 -1.920 -0.732) 2.335 2.942 ( -1.802 3.121 5.278) 6.391 2.950 ( -0.902 1.562 3.895) 4.292 3.027 ( 1.027 -1.779 3.899) 4.407 3.029 ( -1.540 2.667 -3.292) 4.508 3.084 ( 0.091 -0.158 -2.273) 2.280 3.164 ( 0.639 -1.106 -2.646) 2.938 3.203 ( -2.302 3.987 0.565) 4.638 3.224 ( -2.285 3.957 -1.166) 4.716 3.289 ( 2.095 -3.629 0.414) 4.211 3.318 ( 2.491 -4.315 -1.624) 5.240 3.530 ( -0.129 0.224 1.490) 1.512 3.609 ( -1.051 1.821 -4.697) 5.146 3.760 ( 0.110 -0.190 7.156) 7.160 3.775 ( 1.212 -2.099 4.667) 5.259 3.779 ( 1.118 -1.937 0.457) 2.283 3.790 ( 1.398 -2.421 0.899) 2.937 3.918 ( -0.325 0.562 -6.018) 6.053 3.937 ( 0.491 -0.850 -6.223) 6.300 4.116 ( -0.023 0.040 7.014) 7.014 4.229 ( -0.583 1.010 -3.455) 3.647 5.060 ( -0.332 0.575 2.030) 2.136 5.074 ( 0.194 -0.336 2.385) 2.417 5.106 ( -0.444 0.769 -1.590) 1.821 5.128 ( 0.317 -0.549 -1.960) 2.060 5.900 ( -2.557 4.429 4.397) 6.745 6.014 ( -1.442 2.497 -5.139) 5.892 6.056 ( 3.224 -5.584 2.697) 6.989 6.132 ( 2.456 -4.253 -3.691) 6.143 6.434 ( 1.403 -2.430 0.138) 2.810 6.439 ( 1.265 -2.191 -0.283) 2.546 6.870 ( -2.714 4.702 7.235) 9.046 6.994 ( 3.101 -5.371 8.040) 10.154 7.066 ( -3.599 6.234 -10.088) 12.393 7.214 ( 3.325 -5.760 -11.534) 13.314 7.664 ( -1.385 2.399 5.972) 6.583 7.686 ( -0.084 0.145 6.075) 6.077 7.745 ( -1.566 2.713 -0.762) 3.224 7.787 ( 0.044 -0.077 -3.135) 3.136 7.825 ( 0.630 -1.092 11.396) 11.465 8.194 ( -0.110 0.191 -19.964) 19.966 8.804 ( -1.621 2.808 5.837) 6.677 8.861 ( 0.514 -0.890 5.307) 5.406 8.927 ( -1.626 2.816 -4.345) 5.427 8.981 ( 0.647 -1.121 -4.842) 5.012 9.365 ( 0.487 -0.844 13.311) 13.347 9.602 ( -0.409 0.709 -7.849) 7.891 15.447 ( 0.269 -0.467 5.587) 5.612 15.575 ( 0.457 -0.792 -5.270) 5.348 17.072 ( -3.388 5.867 1.548) 6.950 17.108 ( -3.869 6.701 -1.577) 7.897 17.219 ( 2.939 -5.090 2.447) 6.367 17.278 ( 3.424 -5.930 -2.524) 7.298 17.937 ( 0.013 -0.023 0.589) 0.589 17.951 ( -0.066 0.114 -0.600) 0.614 =================== 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 3/17280 10.0 85.576 85.576 92.447 0.000 -0.000 0.000 3/17280 20.0 14.791 14.791 18.060 0.000 -0.000 0.000 3/17280 30.0 6.448 6.448 7.987 0.000 -0.000 0.000 3/17280 40.0 3.936 3.936 4.874 0.000 -0.000 0.000 3/17280 50.0 2.806 2.806 3.469 0.000 -0.000 0.000 3/17280 60.0 2.175 2.175 2.687 0.000 -0.000 0.000 3/17280 70.0 1.775 1.775 2.194 0.000 -0.000 0.000 3/17280 80.0 1.500 1.500 1.855 0.000 -0.000 0.000 3/17280 90.0 1.300 1.300 1.610 0.000 -0.000 0.000 3/17280 100.0 1.148 1.148 1.424 0.000 -0.000 0.000 3/17280 110.0 1.029 1.029 1.278 0.000 -0.000 0.000 3/17280 120.0 0.934 0.934 1.161 0.000 -0.000 0.000 3/17280 130.0 0.855 0.855 1.065 0.000 -0.000 0.000 3/17280 140.0 0.790 0.790 0.985 0.000 -0.000 0.000 3/17280 150.0 0.734 0.734 0.917 0.000 -0.000 0.000 3/17280 160.0 0.686 0.686 0.859 0.000 -0.000 0.000 3/17280 170.0 0.645 0.645 0.808 0.000 -0.000 0.000 3/17280 180.0 0.608 0.608 0.763 0.000 -0.000 0.000 3/17280 190.0 0.576 0.576 0.724 0.000 -0.000 0.000 3/17280 200.0 0.547 0.547 0.688 0.000 -0.000 0.000 3/17280 210.0 0.521 0.521 0.657 0.000 -0.000 0.000 3/17280 220.0 0.498 0.498 0.628 0.000 -0.000 0.000 3/17280 230.0 0.477 0.477 0.602 0.000 -0.000 0.000 3/17280 240.0 0.457 0.457 0.578 0.000 -0.000 0.000 3/17280 250.0 0.440 0.440 0.556 0.000 -0.000 0.000 3/17280 260.0 0.423 0.423 0.536 0.000 -0.000 0.000 3/17280 270.0 0.408 0.408 0.517 0.000 -0.000 0.000 3/17280 280.0 0.394 0.394 0.499 0.000 -0.000 0.000 3/17280 290.0 0.381 0.381 0.483 0.000 -0.000 0.000 3/17280 300.0 0.369 0.369 0.468 0.000 -0.000 0.000 3/17280 310.0 0.357 0.357 0.454 0.000 -0.000 0.000 3/17280 320.0 0.346 0.346 0.440 0.000 -0.000 0.000 3/17280 330.0 0.336 0.336 0.428 0.000 -0.000 0.000 3/17280 340.0 0.327 0.327 0.416 0.000 -0.000 0.000 3/17280 350.0 0.318 0.318 0.405 0.000 -0.000 0.000 3/17280 360.0 0.309 0.309 0.394 0.000 -0.000 0.000 3/17280 370.0 0.301 0.301 0.384 0.000 -0.000 0.000 3/17280 380.0 0.293 0.293 0.374 0.000 -0.000 0.000 3/17280 390.0 0.286 0.286 0.365 0.000 -0.000 0.000 3/17280 400.0 0.279 0.279 0.357 0.000 -0.000 0.000 3/17280 410.0 0.273 0.273 0.348 0.000 -0.000 0.000 3/17280 420.0 0.266 0.266 0.340 0.000 -0.000 0.000 3/17280 430.0 0.260 0.260 0.333 0.000 -0.000 0.000 3/17280 440.0 0.255 0.255 0.326 0.000 -0.000 0.000 3/17280 450.0 0.249 0.249 0.319 0.000 -0.000 0.000 3/17280 460.0 0.244 0.244 0.312 0.000 -0.000 0.000 3/17280 470.0 0.239 0.239 0.306 0.000 -0.000 0.000 3/17280 480.0 0.234 0.234 0.300 0.000 -0.000 0.000 3/17280 490.0 0.229 0.229 0.294 0.000 -0.000 0.000 3/17280 500.0 0.225 0.225 0.288 0.000 -0.000 0.000 3/17280 510.0 0.221 0.221 0.283 0.000 -0.000 0.000 3/17280 520.0 0.217 0.217 0.278 0.000 -0.000 0.000 3/17280 530.0 0.213 0.213 0.273 0.000 -0.000 0.000 3/17280 540.0 0.209 0.209 0.268 0.000 -0.000 0.000 3/17280 550.0 0.205 0.205 0.263 0.000 -0.000 0.000 3/17280 560.0 0.202 0.202 0.259 0.000 -0.000 0.000 3/17280 570.0 0.198 0.198 0.254 0.000 -0.000 0.000 3/17280 580.0 0.195 0.195 0.250 0.000 -0.000 0.000 3/17280 590.0 0.192 0.192 0.246 0.000 -0.000 0.000 3/17280 600.0 0.188 0.188 0.242 0.000 -0.000 0.000 3/17280 610.0 0.185 0.185 0.238 0.000 -0.000 0.000 3/17280 620.0 0.182 0.182 0.235 0.000 -0.000 0.000 3/17280 630.0 0.180 0.180 0.231 0.000 -0.000 0.000 3/17280 640.0 0.177 0.177 0.228 0.000 -0.000 0.000 3/17280 650.0 0.174 0.174 0.224 0.000 -0.000 0.000 3/17280 660.0 0.172 0.172 0.221 0.000 -0.000 0.000 3/17280 670.0 0.169 0.169 0.218 0.000 -0.000 0.000 3/17280 680.0 0.167 0.167 0.215 0.000 -0.000 0.000 3/17280 690.0 0.164 0.164 0.212 0.000 -0.000 0.000 3/17280 700.0 0.162 0.162 0.209 0.000 -0.000 0.000 3/17280 710.0 0.160 0.160 0.206 0.000 -0.000 0.000 3/17280 720.0 0.158 0.158 0.203 0.000 -0.000 0.000 3/17280 730.0 0.155 0.155 0.200 0.000 -0.000 0.000 3/17280 740.0 0.153 0.153 0.198 0.000 -0.000 0.000 3/17280 750.0 0.151 0.151 0.195 0.000 -0.000 0.000 3/17280 760.0 0.149 0.149 0.193 0.000 -0.000 0.000 3/17280 770.0 0.148 0.148 0.190 0.000 -0.000 0.000 3/17280 780.0 0.146 0.146 0.188 0.000 -0.000 0.000 3/17280 790.0 0.144 0.144 0.186 0.000 -0.000 0.000 3/17280 800.0 0.142 0.142 0.183 0.000 -0.000 0.000 3/17280 810.0 0.140 0.140 0.181 0.000 -0.000 0.000 3/17280 820.0 0.139 0.139 0.179 0.000 -0.000 0.000 3/17280 830.0 0.137 0.137 0.177 0.000 -0.000 0.000 3/17280 840.0 0.135 0.135 0.175 0.000 -0.000 0.000 3/17280 850.0 0.134 0.134 0.173 0.000 -0.000 0.000 3/17280 860.0 0.132 0.132 0.171 0.000 -0.000 0.000 3/17280 870.0 0.131 0.131 0.169 0.000 -0.000 0.000 3/17280 880.0 0.129 0.129 0.167 0.000 -0.000 0.000 3/17280 890.0 0.128 0.128 0.165 0.000 -0.000 0.000 3/17280 900.0 0.127 0.127 0.163 0.000 -0.000 0.000 3/17280 910.0 0.125 0.125 0.162 0.000 -0.000 0.000 3/17280 920.0 0.124 0.124 0.160 0.000 -0.000 0.000 3/17280 930.0 0.122 0.122 0.158 0.000 -0.000 0.000 3/17280 940.0 0.121 0.121 0.157 0.000 -0.000 0.000 3/17280 950.0 0.120 0.120 0.155 0.000 -0.000 0.000 3/17280 960.0 0.119 0.119 0.153 0.000 -0.000 0.000 3/17280 970.0 0.118 0.118 0.152 0.000 -0.000 0.000 3/17280 980.0 0.116 0.116 0.150 0.000 -0.000 0.000 3/17280 990.0 0.115 0.115 0.149 0.000 -0.000 0.000 3/17280 1000.0 0.114 0.114 0.147 0.000 -0.000 0.000 3/17280 Thermal conductivity related properties were written into "kappa-m883.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-09 01:30:19]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|