----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 12:32:19]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) Number of symmetry operations in supercell: 32 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 13.184802070000000 0.000000000000000 0.000000000000000 b 0.000000000000000 9.988898200000000 0.000000000000000 c 0.000000000000000 0.000000000000000 6.745470620000002 Atomic positions (fractional): *1 K 0.36079504137342 0.99856079860487 0.32038873967672 39.098 2 K 0.63920495862658 0.49856079860488 0.67961126032328 39.098 3 K 0.13920495862658 0.00143920139513 0.82038873967672 39.098 4 K 0.86079504137342 0.99856079860487 0.17961126032328 39.098 5 K 0.13920495862658 0.49856079860488 0.82038873967672 39.098 6 K 0.86079504137342 0.50143920139513 0.17961126032328 39.098 7 K 0.36079504137342 0.50143920139513 0.32038873967672 39.098 8 K 0.63920495862658 0.00143920139513 0.67961126032328 39.098 *9 Re 0.09751816707125 0.75000000000000 0.32887696798335 186.207 10 Re 0.90248183292875 0.25000000000000 0.67112303201665 186.207 11 Re 0.40248183292875 0.25000000000000 0.82887696798335 186.207 12 Re 0.59751816707125 0.75000000000000 0.17112303201665 186.207 *13 Cl 0.38949352590094 0.01360715526901 0.80871497819289 35.453 14 Cl 0.61050647409906 0.98639284473099 0.19128502180711 35.453 15 Cl 0.88949352590094 0.48639284473099 0.69128502180711 35.453 16 Cl 0.88949352590094 0.01360715526901 0.69128502180711 35.453 *17 Cl 0.72565386002854 0.75000000000000 0.92621297524404 35.453 *18 Cl 0.25422698037946 0.25000000000000 0.59716989301685 35.453 19 Cl 0.11050647409906 0.51360715526901 0.30871497819289 35.453 20 Cl 0.22565386002853 0.75000000000000 0.57378702475596 35.453 21 Cl 0.11050647409906 0.98639284473099 0.30871497819289 35.453 *22 Cl 0.49769870060458 0.25000000000000 0.53020862659187 35.453 23 Cl 0.99769870060458 0.25000000000000 0.96979137340813 35.453 24 Cl 0.50230129939542 0.75000000000000 0.46979137340813 35.453 25 Cl 0.74577301962054 0.75000000000000 0.40283010698315 35.453 26 Cl 0.75422698037946 0.25000000000000 0.90283010698315 35.453 27 Cl 0.00230129939542 0.75000000000000 0.03020862659187 35.453 28 Cl 0.24577301962054 0.75000000000000 0.09716989301685 35.453 29 Cl 0.27434613997147 0.25000000000000 0.07378702475597 35.453 30 Cl 0.77434613997146 0.25000000000000 0.42621297524404 35.453 31 Cl 0.61050647409906 0.51360715526901 0.19128502180711 35.453 32 Cl 0.38949352590094 0.48639284473099 0.80871497819289 35.453 *33 O 0.00237463207566 0.25000000000000 0.51394584836565 15.999 34 O 0.50237463207566 0.25000000000000 0.98605415163435 15.999 35 O 0.49762536792434 0.75000000000000 0.01394584836565 15.999 36 O 0.99762536792434 0.75000000000000 0.48605415163435 15.999 -------------------------------- unit cell --------------------------------- Lattice vectors: a 13.184802070000000 0.000000000000000 0.000000000000000 b 0.000000000000000 9.988898200000000 0.000000000000000 c 0.000000000000000 0.000000000000000 6.745470620000002 Atomic positions (fractional): *1 K 0.36079504137342 0.99856079860487 0.32038873967672 39.098 > 1 2 K 0.63920495862658 0.49856079860488 0.67961126032328 39.098 > 2 3 K 0.13920495862658 0.00143920139513 0.82038873967672 39.098 > 3 4 K 0.86079504137342 0.99856079860487 0.17961126032328 39.098 > 4 5 K 0.13920495862658 0.49856079860488 0.82038873967672 39.098 > 5 6 K 0.86079504137342 0.50143920139513 0.17961126032328 39.098 > 6 7 K 0.36079504137342 0.50143920139513 0.32038873967672 39.098 > 7 8 K 0.63920495862658 0.00143920139513 0.67961126032328 39.098 > 8 *9 Re 0.09751816707125 0.75000000000000 0.32887696798335 186.207 > 9 10 Re 0.90248183292875 0.25000000000000 0.67112303201665 186.207 > 10 11 Re 0.40248183292875 0.25000000000000 0.82887696798335 186.207 > 11 12 Re 0.59751816707125 0.75000000000000 0.17112303201665 186.207 > 12 *13 Cl 0.38949352590094 0.01360715526901 0.80871497819289 35.453 > 13 14 Cl 0.61050647409906 0.98639284473099 0.19128502180711 35.453 > 14 15 Cl 0.88949352590094 0.48639284473099 0.69128502180711 35.453 > 15 16 Cl 0.88949352590094 0.01360715526901 0.69128502180711 35.453 > 16 *17 Cl 0.72565386002854 0.75000000000000 0.92621297524404 35.453 > 17 *18 Cl 0.25422698037946 0.25000000000000 0.59716989301685 35.453 > 18 19 Cl 0.11050647409906 0.51360715526901 0.30871497819289 35.453 > 19 20 Cl 0.22565386002853 0.75000000000000 0.57378702475596 35.453 > 20 21 Cl 0.11050647409906 0.98639284473099 0.30871497819289 35.453 > 21 *22 Cl 0.49769870060458 0.25000000000000 0.53020862659187 35.453 > 22 23 Cl 0.99769870060458 0.25000000000000 0.96979137340813 35.453 > 23 24 Cl 0.50230129939542 0.75000000000000 0.46979137340813 35.453 > 24 25 Cl 0.74577301962054 0.75000000000000 0.40283010698315 35.453 > 25 26 Cl 0.75422698037946 0.25000000000000 0.90283010698315 35.453 > 26 27 Cl 0.00230129939542 0.75000000000000 0.03020862659187 35.453 > 27 28 Cl 0.24577301962054 0.75000000000000 0.09716989301685 35.453 > 28 29 Cl 0.27434613997147 0.25000000000000 0.07378702475597 35.453 > 29 30 Cl 0.77434613997146 0.25000000000000 0.42621297524404 35.453 > 30 31 Cl 0.61050647409906 0.51360715526901 0.19128502180711 35.453 > 31 32 Cl 0.38949352590094 0.48639284473099 0.80871497819289 35.453 > 32 *33 O 0.00237463207566 0.25000000000000 0.51394584836565 15.999 > 33 34 O 0.50237463207566 0.25000000000000 0.98605415163435 15.999 > 34 35 O 0.49762536792434 0.75000000000000 0.01394584836565 15.999 > 35 36 O 0.99762536792434 0.75000000000000 0.48605415163435 15.999 > 36 -------------------------------- super cell -------------------------------- Lattice vectors: a 13.184802070000000 0.000000000000000 0.000000000000000 b 0.000000000000000 19.977796399999999 0.000000000000000 c 0.000000000000000 0.000000000000000 13.490941240000003 Atomic positions (fractional): *1 K 0.36079504137342 0.49928039930244 0.16019436983836 39.098 > 1 2 K 0.36079504137342 0.99928039930244 0.16019436983836 39.098 > 1 3 K 0.36079504137342 0.49928039930244 0.66019436983836 39.098 > 1 4 K 0.36079504137342 0.99928039930244 0.66019436983836 39.098 > 1 5 K 0.63920495862658 0.24928039930244 0.33980563016164 39.098 > 2 6 K 0.63920495862658 0.74928039930244 0.33980563016164 39.098 > 2 7 K 0.63920495862658 0.24928039930244 0.83980563016164 39.098 > 2 8 K 0.63920495862658 0.74928039930244 0.83980563016164 39.098 > 2 9 K 0.13920495862658 0.00071960069756 0.41019436983836 39.098 > 3 10 K 0.13920495862658 0.50071960069756 0.41019436983836 39.098 > 3 11 K 0.13920495862658 0.00071960069756 0.91019436983836 39.098 > 3 12 K 0.13920495862658 0.50071960069756 0.91019436983836 39.098 > 3 13 K 0.86079504137342 0.49928039930244 0.08980563016164 39.098 > 4 14 K 0.86079504137342 0.99928039930244 0.08980563016164 39.098 > 4 15 K 0.86079504137342 0.49928039930244 0.58980563016164 39.098 > 4 16 K 0.86079504137342 0.99928039930244 0.58980563016164 39.098 > 4 17 K 0.13920495862658 0.24928039930244 0.41019436983836 39.098 > 5 18 K 0.13920495862658 0.74928039930244 0.41019436983836 39.098 > 5 19 K 0.13920495862658 0.24928039930244 0.91019436983836 39.098 > 5 20 K 0.13920495862658 0.74928039930244 0.91019436983836 39.098 > 5 21 K 0.86079504137342 0.25071960069756 0.08980563016164 39.098 > 6 22 K 0.86079504137342 0.75071960069756 0.08980563016164 39.098 > 6 23 K 0.86079504137342 0.25071960069756 0.58980563016164 39.098 > 6 24 K 0.86079504137342 0.75071960069756 0.58980563016164 39.098 > 6 25 K 0.36079504137342 0.25071960069756 0.16019436983836 39.098 > 7 26 K 0.36079504137342 0.75071960069756 0.16019436983836 39.098 > 7 27 K 0.36079504137342 0.25071960069756 0.66019436983836 39.098 > 7 28 K 0.36079504137342 0.75071960069756 0.66019436983836 39.098 > 7 29 K 0.63920495862658 0.00071960069756 0.33980563016164 39.098 > 8 30 K 0.63920495862658 0.50071960069756 0.33980563016164 39.098 > 8 31 K 0.63920495862658 0.00071960069756 0.83980563016164 39.098 > 8 32 K 0.63920495862658 0.50071960069756 0.83980563016164 39.098 > 8 *33 Re 0.09751816707125 0.37500000000000 0.16443848399168 186.207 > 9 34 Re 0.09751816707125 0.87500000000000 0.16443848399168 186.207 > 9 35 Re 0.09751816707125 0.37500000000000 0.66443848399168 186.207 > 9 36 Re 0.09751816707125 0.87500000000000 0.66443848399168 186.207 > 9 37 Re 0.90248183292875 0.12500000000000 0.33556151600832 186.207 > 10 38 Re 0.90248183292875 0.62500000000000 0.33556151600832 186.207 > 10 39 Re 0.90248183292875 0.12500000000000 0.83556151600832 186.207 > 10 40 Re 0.90248183292875 0.62500000000000 0.83556151600832 186.207 > 10 41 Re 0.40248183292875 0.12500000000000 0.41443848399168 186.207 > 11 42 Re 0.40248183292875 0.62500000000000 0.41443848399168 186.207 > 11 43 Re 0.40248183292875 0.12500000000000 0.91443848399168 186.207 > 11 44 Re 0.40248183292875 0.62500000000000 0.91443848399168 186.207 > 11 45 Re 0.59751816707125 0.37500000000000 0.08556151600832 186.207 > 12 46 Re 0.59751816707125 0.87500000000000 0.08556151600832 186.207 > 12 47 Re 0.59751816707125 0.37500000000000 0.58556151600832 186.207 > 12 48 Re 0.59751816707125 0.87500000000000 0.58556151600832 186.207 > 12 *49 Cl 0.38949352590094 0.00680357763450 0.40435748909644 35.453 > 13 50 Cl 0.38949352590094 0.50680357763450 0.40435748909644 35.453 > 13 51 Cl 0.38949352590094 0.00680357763450 0.90435748909644 35.453 > 13 52 Cl 0.38949352590094 0.50680357763450 0.90435748909644 35.453 > 13 53 Cl 0.61050647409906 0.49319642236550 0.09564251090356 35.453 > 14 54 Cl 0.61050647409906 0.99319642236550 0.09564251090356 35.453 > 14 55 Cl 0.61050647409906 0.49319642236550 0.59564251090356 35.453 > 14 56 Cl 0.61050647409906 0.99319642236550 0.59564251090356 35.453 > 14 57 Cl 0.88949352590094 0.24319642236550 0.34564251090356 35.453 > 15 58 Cl 0.88949352590094 0.74319642236550 0.34564251090356 35.453 > 15 59 Cl 0.88949352590094 0.24319642236550 0.84564251090356 35.453 > 15 60 Cl 0.88949352590094 0.74319642236550 0.84564251090356 35.453 > 15 61 Cl 0.88949352590094 0.00680357763450 0.34564251090356 35.453 > 16 62 Cl 0.88949352590094 0.50680357763450 0.34564251090356 35.453 > 16 63 Cl 0.88949352590094 0.00680357763450 0.84564251090356 35.453 > 16 64 Cl 0.88949352590094 0.50680357763450 0.84564251090356 35.453 > 16 *65 Cl 0.72565386002854 0.37500000000000 0.46310648762202 35.453 > 17 66 Cl 0.72565386002854 0.87500000000000 0.46310648762202 35.453 > 17 67 Cl 0.72565386002854 0.37500000000000 0.96310648762202 35.453 > 17 68 Cl 0.72565386002854 0.87500000000000 0.96310648762202 35.453 > 17 *69 Cl 0.25422698037946 0.12500000000000 0.29858494650842 35.453 > 18 70 Cl 0.25422698037946 0.62500000000000 0.29858494650842 35.453 > 18 71 Cl 0.25422698037946 0.12500000000000 0.79858494650842 35.453 > 18 72 Cl 0.25422698037946 0.62500000000000 0.79858494650842 35.453 > 18 73 Cl 0.11050647409906 0.25680357763450 0.15435748909644 35.453 > 19 74 Cl 0.11050647409906 0.75680357763450 0.15435748909644 35.453 > 19 75 Cl 0.11050647409906 0.25680357763450 0.65435748909644 35.453 > 19 76 Cl 0.11050647409906 0.75680357763450 0.65435748909644 35.453 > 19 77 Cl 0.22565386002853 0.37500000000000 0.28689351237798 35.453 > 20 78 Cl 0.22565386002853 0.87500000000000 0.28689351237798 35.453 > 20 79 Cl 0.22565386002853 0.37500000000000 0.78689351237798 35.453 > 20 80 Cl 0.22565386002853 0.87500000000000 0.78689351237798 35.453 > 20 81 Cl 0.11050647409906 0.49319642236550 0.15435748909644 35.453 > 21 82 Cl 0.11050647409906 0.99319642236550 0.15435748909644 35.453 > 21 83 Cl 0.11050647409906 0.49319642236550 0.65435748909644 35.453 > 21 84 Cl 0.11050647409906 0.99319642236550 0.65435748909644 35.453 > 21 *85 Cl 0.49769870060458 0.12500000000000 0.26510431329593 35.453 > 22 86 Cl 0.49769870060458 0.62500000000000 0.26510431329593 35.453 > 22 87 Cl 0.49769870060458 0.12500000000000 0.76510431329593 35.453 > 22 88 Cl 0.49769870060458 0.62500000000000 0.76510431329593 35.453 > 22 89 Cl 0.99769870060458 0.12500000000000 0.48489568670407 35.453 > 23 90 Cl 0.99769870060458 0.62500000000000 0.48489568670407 35.453 > 23 91 Cl 0.99769870060458 0.12500000000000 0.98489568670407 35.453 > 23 92 Cl 0.99769870060458 0.62500000000000 0.98489568670407 35.453 > 23 93 Cl 0.50230129939542 0.37500000000000 0.23489568670407 35.453 > 24 94 Cl 0.50230129939542 0.87500000000000 0.23489568670407 35.453 > 24 95 Cl 0.50230129939542 0.37500000000000 0.73489568670407 35.453 > 24 96 Cl 0.50230129939542 0.87500000000000 0.73489568670407 35.453 > 24 97 Cl 0.74577301962054 0.37500000000000 0.20141505349158 35.453 > 25 98 Cl 0.74577301962054 0.87500000000000 0.20141505349158 35.453 > 25 99 Cl 0.74577301962054 0.37500000000000 0.70141505349158 35.453 > 25 100 Cl 0.74577301962054 0.87500000000000 0.70141505349158 35.453 > 25 101 Cl 0.75422698037946 0.12500000000000 0.45141505349158 35.453 > 26 102 Cl 0.75422698037946 0.62500000000000 0.45141505349158 35.453 > 26 103 Cl 0.75422698037946 0.12500000000000 0.95141505349158 35.453 > 26 104 Cl 0.75422698037946 0.62500000000000 0.95141505349158 35.453 > 26 105 Cl 0.00230129939542 0.37500000000000 0.01510431329593 35.453 > 27 106 Cl 0.00230129939542 0.87500000000000 0.01510431329593 35.453 > 27 107 Cl 0.00230129939542 0.37500000000000 0.51510431329593 35.453 > 27 108 Cl 0.00230129939542 0.87500000000000 0.51510431329593 35.453 > 27 109 Cl 0.24577301962054 0.37500000000000 0.04858494650842 35.453 > 28 110 Cl 0.24577301962054 0.87500000000000 0.04858494650842 35.453 > 28 111 Cl 0.24577301962054 0.37500000000000 0.54858494650842 35.453 > 28 112 Cl 0.24577301962054 0.87500000000000 0.54858494650842 35.453 > 28 113 Cl 0.27434613997147 0.12500000000000 0.03689351237798 35.453 > 29 114 Cl 0.27434613997147 0.62500000000000 0.03689351237798 35.453 > 29 115 Cl 0.27434613997147 0.12500000000000 0.53689351237798 35.453 > 29 116 Cl 0.27434613997147 0.62500000000000 0.53689351237798 35.453 > 29 117 Cl 0.77434613997146 0.12500000000000 0.21310648762202 35.453 > 30 118 Cl 0.77434613997146 0.62500000000000 0.21310648762202 35.453 > 30 119 Cl 0.77434613997146 0.12500000000000 0.71310648762202 35.453 > 30 120 Cl 0.77434613997146 0.62500000000000 0.71310648762202 35.453 > 30 121 Cl 0.61050647409906 0.25680357763450 0.09564251090356 35.453 > 31 122 Cl 0.61050647409906 0.75680357763450 0.09564251090356 35.453 > 31 123 Cl 0.61050647409906 0.25680357763450 0.59564251090356 35.453 > 31 124 Cl 0.61050647409906 0.75680357763450 0.59564251090356 35.453 > 31 125 Cl 0.38949352590094 0.24319642236550 0.40435748909644 35.453 > 32 126 Cl 0.38949352590094 0.74319642236550 0.40435748909644 35.453 > 32 127 Cl 0.38949352590094 0.24319642236550 0.90435748909644 35.453 > 32 128 Cl 0.38949352590094 0.74319642236550 0.90435748909644 35.453 > 32 *129 O 0.00237463207566 0.12500000000000 0.25697292418283 15.999 > 33 130 O 0.00237463207566 0.62500000000000 0.25697292418283 15.999 > 33 131 O 0.00237463207566 0.12500000000000 0.75697292418283 15.999 > 33 132 O 0.00237463207566 0.62500000000000 0.75697292418283 15.999 > 33 133 O 0.50237463207566 0.12500000000000 0.49302707581717 15.999 > 34 134 O 0.50237463207566 0.62500000000000 0.49302707581717 15.999 > 34 135 O 0.50237463207566 0.12500000000000 0.99302707581717 15.999 > 34 136 O 0.50237463207566 0.62500000000000 0.99302707581717 15.999 > 34 137 O 0.49762536792434 0.37500000000000 0.00697292418283 15.999 > 35 138 O 0.49762536792434 0.87500000000000 0.00697292418283 15.999 > 35 139 O 0.49762536792434 0.37500000000000 0.50697292418283 15.999 > 35 140 O 0.49762536792434 0.87500000000000 0.50697292418283 15.999 > 35 141 O 0.99762536792434 0.37500000000000 0.24302707581717 15.999 > 36 142 O 0.99762536792434 0.87500000000000 0.24302707581717 15.999 > 36 143 O 0.99762536792434 0.37500000000000 0.74302707581717 15.999 > 36 144 O 0.99762536792434 0.87500000000000 0.74302707581717 15.999 > 36 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.5382195 0.0000000 0.0000000 0.0000000 3.6076135 0.0000000 0.0000000 0.0000000 3.6040196 -------------------------- Born effective charges -------------------------- 1 K 1.2147208 -0.0139314 0.0278221 0.0243089 1.2488001 0.0508628 0.0151487 0.0689814 1.2195217 2 K 1.2147208 0.0139314 0.0278221 -0.0243089 1.2488001 -0.0508628 0.0151487 -0.0689814 1.2195217 3 K 1.2147208 -0.0139314 -0.0278221 0.0243089 1.2488001 -0.0508628 -0.0151487 -0.0689814 1.2195217 4 K 1.2147208 -0.0139314 -0.0278221 0.0243089 1.2488001 -0.0508628 -0.0151487 -0.0689814 1.2195217 5 K 1.2147208 0.0139314 -0.0278221 -0.0243089 1.2488001 0.0508628 -0.0151487 0.0689814 1.2195217 6 K 1.2147208 0.0139314 -0.0278221 -0.0243089 1.2488001 0.0508628 -0.0151487 0.0689814 1.2195217 7 K 1.2147208 0.0139314 0.0278221 -0.0243089 1.2488001 -0.0508628 0.0151487 -0.0689814 1.2195217 8 K 1.2147208 -0.0139314 0.0278221 0.0243089 1.2488001 0.0508628 0.0151487 0.0689814 1.2195217 9 Re 3.3212845 0.0000000 -0.4398635 0.0000000 3.0817738 -0.0000000 -0.6845450 -0.0000000 3.2495361 10 Re 3.3212845 0.0000000 -0.4398635 0.0000000 3.0817738 -0.0000000 -0.6845450 -0.0000000 3.2495361 11 Re 3.3212845 0.0000000 0.4398635 0.0000000 3.0817738 -0.0000000 0.6845450 -0.0000000 3.2495361 12 Re 3.3212845 0.0000000 0.4398635 0.0000000 3.0817738 -0.0000000 0.6845450 -0.0000000 3.2495361 13 Cl -0.5819612 0.2289017 -0.0823625 -0.0034281 -1.5071367 0.0024000 -0.1158739 0.0498773 -0.5232446 14 Cl -0.5819612 0.2289017 -0.0823625 -0.0034281 -1.5071367 0.0024000 -0.1158739 0.0498773 -0.5232446 15 Cl -0.5819612 -0.2289017 0.0823625 0.0034281 -1.5071367 0.0024000 0.1158739 0.0498773 -0.5232446 16 Cl -0.5819612 0.2289017 0.0823625 -0.0034281 -1.5071367 -0.0024000 0.1158739 -0.0498773 -0.5232446 17 Cl -0.8020953 0.0000000 0.3073375 0.0000000 -0.4481204 -0.0000000 0.4387921 -0.0000000 -1.1574210 18 Cl -1.4865590 0.0000000 -0.4488059 0.0000000 -0.8966101 -0.0000000 -0.5875438 -0.0000000 -1.2932578 19 Cl -0.5819612 -0.2289017 0.0823625 0.0034281 -1.5071367 0.0024000 0.1158739 0.0498773 -0.5232446 20 Cl -0.8020953 0.0000000 -0.3073375 0.0000000 -0.4481204 -0.0000000 -0.4387921 -0.0000000 -1.1574210 21 Cl -0.5819612 0.2289017 0.0823625 -0.0034281 -1.5071367 -0.0024000 0.1158739 -0.0498773 -0.5232446 22 Cl -1.0257072 0.0000000 0.5749761 0.0000000 -0.4136534 -0.0000000 0.3318182 -0.0000000 -1.0610975 23 Cl -1.0257072 0.0000000 -0.5749761 0.0000000 -0.4136534 -0.0000000 -0.3318182 -0.0000000 -1.0610975 24 Cl -1.0257072 0.0000000 0.5749761 0.0000000 -0.4136534 -0.0000000 0.3318182 -0.0000000 -1.0610975 25 Cl -1.4865590 0.0000000 -0.4488059 0.0000000 -0.8966101 -0.0000000 -0.5875438 -0.0000000 -1.2932578 26 Cl -1.4865590 0.0000000 0.4488059 0.0000000 -0.8966101 -0.0000000 0.5875438 -0.0000000 -1.2932578 27 Cl -1.0257072 0.0000000 -0.5749761 0.0000000 -0.4136534 -0.0000000 -0.3318182 -0.0000000 -1.0610975 28 Cl -1.4865590 0.0000000 0.4488059 0.0000000 -0.8966101 -0.0000000 0.5875438 -0.0000000 -1.2932578 29 Cl -0.8020953 0.0000000 0.3073375 0.0000000 -0.4481204 -0.0000000 0.4387921 -0.0000000 -1.1574210 30 Cl -0.8020953 0.0000000 -0.3073375 0.0000000 -0.4481204 -0.0000000 -0.4387921 -0.0000000 -1.1574210 31 Cl -0.5819612 -0.2289017 -0.0823625 0.0034281 -1.5071367 -0.0024000 -0.1158739 -0.0498773 -0.5232446 32 Cl -0.5819612 -0.2289017 -0.0823625 0.0034281 -1.5071367 -0.0024000 -0.1158739 -0.0498773 -0.5232446 33 O -1.2724422 0.0000000 0.3945311 0.0000000 -0.8067166 -0.0000000 0.5024541 -0.0000000 -1.1303140 34 O -1.2724422 0.0000000 -0.3945311 0.0000000 -0.8067166 -0.0000000 -0.5024541 -0.0000000 -1.1303140 35 O -1.2724422 0.0000000 -0.3945311 0.0000000 -0.8067166 -0.0000000 -0.5024541 -0.0000000 -1.1303140 36 O -1.2724422 0.0000000 0.3945311 0.0000000 -0.8067166 -0.0000000 0.5024541 -0.0000000 -1.1303140 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 432/432 Permutation basis: 23760/23760 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 3101 Number of blocks in projector: 3101 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 748 Use submatrix version of eigh solver. (1) Block: 500 / 748 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 236 eigenvectors found. (2) Complementary block size: 28 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 486 eigenvectors found. (1) Block: 748 / 748 (1) 236 eigenvectors found. (1) Complementary block size: 26 (1) Compute compressed projector. (1) Use standard solver. (1) 12 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 548 Use submatrix version of eigh solver. (1) Block: 548 / 548 (2) Block: 250 / 548 (2) 246 eigenvectors found. (2) Block: 548 / 548 (2) 294 eigenvectors found. (2) Complementary block size: 8 (2) Compute compressed projector. (2) Use standard solver. (2) 4 eigenvectors found. (1) 544 eigenvectors found. (1) Complementary block size: 4 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 548 Use submatrix version of eigh solver. (1) Block: 548 / 548 (2) Block: 250 / 548 (2) 246 eigenvectors found. (2) Block: 548 / 548 (2) 295 eigenvectors found. (2) Complementary block size: 7 (2) Compute compressed projector. (2) Use standard solver. (2) 3 eigenvectors found. (1) 544 eigenvectors found. (1) Complementary block size: 4 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 419 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 419 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 419 Use standard eigh solver. Tree of FC basis block matrices: - (3101, 3058), data: False |-- (419, 412), data: True |-- (419, 412), data: True |-- (419, 412), data: True |-- (548, 544), data: False |-- (548, 544), data: False |-- (548, 3), data: (548, 7) @ (7, 3) |-- (298, 295), data: True |-- (250, 246), data: True |-- (548, 544), data: False |-- (548, 544), data: False |-- (548, 4), data: (548, 8) @ (8, 4) |-- (298, 294), data: True |-- (250, 246), data: True |-- (748, 734), data: False |-- (748, 12), data: (748, 26) @ (26, 12) |-- (248, 236), data: True |-- (500, 486), data: False |-- (500, 14), data: (500, 28) @ (28, 14) |-- (250, 236), data: True |-- (250, 236), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 100 / 560 - Time: 1.090 Solver_block: 200 / 560 - Time: 0.972 Solver_block: 300 / 560 - Time: 0.989 Solver_block: 400 / 560 - Time: 0.984 Solver_block: 500 / 560 - Time: 0.980 Solver_block: 560 / 560 - Time: 0.646 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 5.783 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zx) -0.00000000 (zx) Permutation basis: 432/432 Permutation basis: 23760/23760 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 3101 Number of blocks in projector: 3101 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 748 Use submatrix version of eigh solver. (1) Block: 500 / 748 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 236 eigenvectors found. (2) Complementary block size: 28 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 486 eigenvectors found. (1) Block: 748 / 748 (1) 236 eigenvectors found. (1) Complementary block size: 26 (1) Compute compressed projector. (1) Use standard solver. (1) 12 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 548 Use submatrix version of eigh solver. (1) Block: 548 / 548 (2) Block: 250 / 548 (2) 246 eigenvectors found. (2) Block: 548 / 548 (2) 294 eigenvectors found. (2) Complementary block size: 8 (2) Compute compressed projector. (2) Use standard solver. (2) 4 eigenvectors found. (1) 544 eigenvectors found. (1) Complementary block size: 4 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 548 Use submatrix version of eigh solver. (1) Block: 548 / 548 (2) Block: 250 / 548 (2) 246 eigenvectors found. (2) Block: 548 / 548 (2) 295 eigenvectors found. (2) Complementary block size: 7 (2) Compute compressed projector. (2) Use standard solver. (2) 3 eigenvectors found. (1) 544 eigenvectors found. (1) Complementary block size: 4 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 419 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 419 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 419 Use standard eigh solver. Tree of FC basis block matrices: - (3101, 3058), data: False |-- (419, 412), data: True |-- (419, 412), data: True |-- (419, 412), data: True |-- (548, 544), data: False |-- (548, 544), data: False |-- (548, 3), data: (548, 7) @ (7, 3) |-- (298, 295), data: True |-- (250, 246), data: True |-- (548, 544), data: False |-- (548, 544), data: False |-- (548, 4), data: (548, 8) @ (8, 4) |-- (298, 294), data: True |-- (250, 246), data: True |-- (748, 734), data: False |-- (748, 12), data: (748, 26) @ (26, 12) |-- (248, 236), data: True |-- (500, 486), data: False |-- (500, 14), data: (500, 28) @ (28, 14) |-- (250, 236), data: True |-- (250, 236), data: True Max drift after symmetrization by symfc projector: 0.00000000 (zx) 0.00000000 (zx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 12:32:56]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 12:32:56]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 13.184802070000000 0.000000000000000 0.000000000000000 b 0.000000000000000 9.988898200000000 0.000000000000000 c 0.000000000000000 0.000000000000000 6.745470620000002 Atomic positions (fractional): 1 K 0.36079504137342 0.99856079860487 0.32038873967672 39.098 2 K 0.63920495862658 0.49856079860488 0.67961126032328 39.098 3 K 0.13920495862658 0.00143920139513 0.82038873967672 39.098 4 K 0.86079504137342 0.99856079860487 0.17961126032328 39.098 5 K 0.13920495862658 0.49856079860488 0.82038873967672 39.098 6 K 0.86079504137342 0.50143920139513 0.17961126032328 39.098 7 K 0.36079504137342 0.50143920139513 0.32038873967672 39.098 8 K 0.63920495862658 0.00143920139513 0.67961126032328 39.098 9 Re 0.09751816707125 0.75000000000000 0.32887696798335 186.207 10 Re 0.90248183292875 0.25000000000000 0.67112303201665 186.207 11 Re 0.40248183292875 0.25000000000000 0.82887696798335 186.207 12 Re 0.59751816707125 0.75000000000000 0.17112303201665 186.207 13 Cl 0.38949352590094 0.01360715526901 0.80871497819289 35.453 14 Cl 0.61050647409906 0.98639284473099 0.19128502180711 35.453 15 Cl 0.88949352590094 0.48639284473099 0.69128502180711 35.453 16 Cl 0.88949352590094 0.01360715526901 0.69128502180711 35.453 17 Cl 0.72565386002854 0.75000000000000 0.92621297524404 35.453 18 Cl 0.25422698037946 0.25000000000000 0.59716989301685 35.453 19 Cl 0.11050647409906 0.51360715526901 0.30871497819289 35.453 20 Cl 0.22565386002853 0.75000000000000 0.57378702475596 35.453 21 Cl 0.11050647409906 0.98639284473099 0.30871497819289 35.453 22 Cl 0.49769870060458 0.25000000000000 0.53020862659187 35.453 23 Cl 0.99769870060458 0.25000000000000 0.96979137340813 35.453 24 Cl 0.50230129939542 0.75000000000000 0.46979137340813 35.453 25 Cl 0.74577301962054 0.75000000000000 0.40283010698315 35.453 26 Cl 0.75422698037946 0.25000000000000 0.90283010698315 35.453 27 Cl 0.00230129939542 0.75000000000000 0.03020862659187 35.453 28 Cl 0.24577301962054 0.75000000000000 0.09716989301685 35.453 29 Cl 0.27434613997147 0.25000000000000 0.07378702475597 35.453 30 Cl 0.77434613997146 0.25000000000000 0.42621297524404 35.453 31 Cl 0.61050647409906 0.51360715526901 0.19128502180711 35.453 32 Cl 0.38949352590094 0.48639284473099 0.80871497819289 35.453 33 O 0.00237463207566 0.25000000000000 0.51394584836565 15.999 34 O 0.50237463207566 0.25000000000000 0.98605415163435 15.999 35 O 0.49762536792434 0.75000000000000 0.01394584836565 15.999 36 O 0.99762536792434 0.75000000000000 0.48605415163435 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.184802070000000 0.000000000000000 0.000000000000000 b 0.000000000000000 19.977796399999999 0.000000000000000 c 0.000000000000000 0.000000000000000 13.490941240000003 Atomic positions (fractional): 1 K 0.36079504137342 0.49928039930244 0.16019436983836 39.098 > 1 2 K 0.36079504137342 0.99928039930244 0.16019436983836 39.098 > 1 3 K 0.36079504137342 0.49928039930244 0.66019436983836 39.098 > 1 4 K 0.36079504137342 0.99928039930244 0.66019436983836 39.098 > 1 5 K 0.63920495862658 0.24928039930244 0.33980563016164 39.098 > 5 6 K 0.63920495862658 0.74928039930244 0.33980563016164 39.098 > 5 7 K 0.63920495862658 0.24928039930244 0.83980563016164 39.098 > 5 8 K 0.63920495862658 0.74928039930244 0.83980563016164 39.098 > 5 9 K 0.13920495862658 0.00071960069756 0.41019436983836 39.098 > 9 10 K 0.13920495862658 0.50071960069756 0.41019436983836 39.098 > 9 11 K 0.13920495862658 0.00071960069756 0.91019436983836 39.098 > 9 12 K 0.13920495862658 0.50071960069756 0.91019436983836 39.098 > 9 13 K 0.86079504137342 0.49928039930244 0.08980563016164 39.098 > 13 14 K 0.86079504137342 0.99928039930244 0.08980563016164 39.098 > 13 15 K 0.86079504137342 0.49928039930244 0.58980563016164 39.098 > 13 16 K 0.86079504137342 0.99928039930244 0.58980563016164 39.098 > 13 17 K 0.13920495862658 0.24928039930244 0.41019436983836 39.098 > 17 18 K 0.13920495862658 0.74928039930244 0.41019436983836 39.098 > 17 19 K 0.13920495862658 0.24928039930244 0.91019436983836 39.098 > 17 20 K 0.13920495862658 0.74928039930244 0.91019436983836 39.098 > 17 21 K 0.86079504137342 0.25071960069756 0.08980563016164 39.098 > 21 22 K 0.86079504137342 0.75071960069756 0.08980563016164 39.098 > 21 23 K 0.86079504137342 0.25071960069756 0.58980563016164 39.098 > 21 24 K 0.86079504137342 0.75071960069756 0.58980563016164 39.098 > 21 25 K 0.36079504137342 0.25071960069756 0.16019436983836 39.098 > 25 26 K 0.36079504137342 0.75071960069756 0.16019436983836 39.098 > 25 27 K 0.36079504137342 0.25071960069756 0.66019436983836 39.098 > 25 28 K 0.36079504137342 0.75071960069756 0.66019436983836 39.098 > 25 29 K 0.63920495862658 0.00071960069756 0.33980563016164 39.098 > 29 30 K 0.63920495862658 0.50071960069756 0.33980563016164 39.098 > 29 31 K 0.63920495862658 0.00071960069756 0.83980563016164 39.098 > 29 32 K 0.63920495862658 0.50071960069756 0.83980563016164 39.098 > 29 33 Re 0.09751816707125 0.37500000000000 0.16443848399168 186.207 > 33 34 Re 0.09751816707125 0.87500000000000 0.16443848399168 186.207 > 33 35 Re 0.09751816707125 0.37500000000000 0.66443848399168 186.207 > 33 36 Re 0.09751816707125 0.87500000000000 0.66443848399168 186.207 > 33 37 Re 0.90248183292875 0.12500000000000 0.33556151600832 186.207 > 37 38 Re 0.90248183292875 0.62500000000000 0.33556151600832 186.207 > 37 39 Re 0.90248183292875 0.12500000000000 0.83556151600832 186.207 > 37 40 Re 0.90248183292875 0.62500000000000 0.83556151600832 186.207 > 37 41 Re 0.40248183292875 0.12500000000000 0.41443848399168 186.207 > 41 42 Re 0.40248183292875 0.62500000000000 0.41443848399168 186.207 > 41 43 Re 0.40248183292875 0.12500000000000 0.91443848399168 186.207 > 41 44 Re 0.40248183292875 0.62500000000000 0.91443848399168 186.207 > 41 45 Re 0.59751816707125 0.37500000000000 0.08556151600832 186.207 > 45 46 Re 0.59751816707125 0.87500000000000 0.08556151600832 186.207 > 45 47 Re 0.59751816707125 0.37500000000000 0.58556151600832 186.207 > 45 48 Re 0.59751816707125 0.87500000000000 0.58556151600832 186.207 > 45 49 Cl 0.38949352590094 0.00680357763450 0.40435748909644 35.453 > 49 50 Cl 0.38949352590094 0.50680357763450 0.40435748909644 35.453 > 49 51 Cl 0.38949352590094 0.00680357763450 0.90435748909644 35.453 > 49 52 Cl 0.38949352590094 0.50680357763450 0.90435748909644 35.453 > 49 53 Cl 0.61050647409906 0.49319642236550 0.09564251090356 35.453 > 53 54 Cl 0.61050647409906 0.99319642236550 0.09564251090356 35.453 > 53 55 Cl 0.61050647409906 0.49319642236550 0.59564251090356 35.453 > 53 56 Cl 0.61050647409906 0.99319642236550 0.59564251090356 35.453 > 53 57 Cl 0.88949352590094 0.24319642236550 0.34564251090356 35.453 > 57 58 Cl 0.88949352590094 0.74319642236550 0.34564251090356 35.453 > 57 59 Cl 0.88949352590094 0.24319642236550 0.84564251090356 35.453 > 57 60 Cl 0.88949352590094 0.74319642236550 0.84564251090356 35.453 > 57 61 Cl 0.88949352590094 0.00680357763450 0.34564251090356 35.453 > 61 62 Cl 0.88949352590094 0.50680357763450 0.34564251090356 35.453 > 61 63 Cl 0.88949352590094 0.00680357763450 0.84564251090356 35.453 > 61 64 Cl 0.88949352590094 0.50680357763450 0.84564251090356 35.453 > 61 65 Cl 0.72565386002854 0.37500000000000 0.46310648762202 35.453 > 65 66 Cl 0.72565386002854 0.87500000000000 0.46310648762202 35.453 > 65 67 Cl 0.72565386002854 0.37500000000000 0.96310648762202 35.453 > 65 68 Cl 0.72565386002854 0.87500000000000 0.96310648762202 35.453 > 65 69 Cl 0.25422698037946 0.12500000000000 0.29858494650842 35.453 > 69 70 Cl 0.25422698037946 0.62500000000000 0.29858494650842 35.453 > 69 71 Cl 0.25422698037946 0.12500000000000 0.79858494650842 35.453 > 69 72 Cl 0.25422698037946 0.62500000000000 0.79858494650842 35.453 > 69 73 Cl 0.11050647409906 0.25680357763450 0.15435748909644 35.453 > 73 74 Cl 0.11050647409906 0.75680357763450 0.15435748909644 35.453 > 73 75 Cl 0.11050647409906 0.25680357763450 0.65435748909644 35.453 > 73 76 Cl 0.11050647409906 0.75680357763450 0.65435748909644 35.453 > 73 77 Cl 0.22565386002853 0.37500000000000 0.28689351237798 35.453 > 77 78 Cl 0.22565386002853 0.87500000000000 0.28689351237798 35.453 > 77 79 Cl 0.22565386002853 0.37500000000000 0.78689351237798 35.453 > 77 80 Cl 0.22565386002853 0.87500000000000 0.78689351237798 35.453 > 77 81 Cl 0.11050647409906 0.49319642236550 0.15435748909644 35.453 > 81 82 Cl 0.11050647409906 0.99319642236550 0.15435748909644 35.453 > 81 83 Cl 0.11050647409906 0.49319642236550 0.65435748909644 35.453 > 81 84 Cl 0.11050647409906 0.99319642236550 0.65435748909644 35.453 > 81 85 Cl 0.49769870060458 0.12500000000000 0.26510431329593 35.453 > 85 86 Cl 0.49769870060458 0.62500000000000 0.26510431329593 35.453 > 85 87 Cl 0.49769870060458 0.12500000000000 0.76510431329593 35.453 > 85 88 Cl 0.49769870060458 0.62500000000000 0.76510431329593 35.453 > 85 89 Cl 0.99769870060458 0.12500000000000 0.48489568670407 35.453 > 89 90 Cl 0.99769870060458 0.62500000000000 0.48489568670407 35.453 > 89 91 Cl 0.99769870060458 0.12500000000000 0.98489568670407 35.453 > 89 92 Cl 0.99769870060458 0.62500000000000 0.98489568670407 35.453 > 89 93 Cl 0.50230129939542 0.37500000000000 0.23489568670407 35.453 > 93 94 Cl 0.50230129939542 0.87500000000000 0.23489568670407 35.453 > 93 95 Cl 0.50230129939542 0.37500000000000 0.73489568670407 35.453 > 93 96 Cl 0.50230129939542 0.87500000000000 0.73489568670407 35.453 > 93 97 Cl 0.74577301962054 0.37500000000000 0.20141505349158 35.453 > 97 98 Cl 0.74577301962054 0.87500000000000 0.20141505349158 35.453 > 97 99 Cl 0.74577301962054 0.37500000000000 0.70141505349158 35.453 > 97 100 Cl 0.74577301962054 0.87500000000000 0.70141505349158 35.453 > 97 101 Cl 0.75422698037946 0.12500000000000 0.45141505349158 35.453 > 101 102 Cl 0.75422698037946 0.62500000000000 0.45141505349158 35.453 > 101 103 Cl 0.75422698037946 0.12500000000000 0.95141505349158 35.453 > 101 104 Cl 0.75422698037946 0.62500000000000 0.95141505349158 35.453 > 101 105 Cl 0.00230129939542 0.37500000000000 0.01510431329593 35.453 > 105 106 Cl 0.00230129939542 0.87500000000000 0.01510431329593 35.453 > 105 107 Cl 0.00230129939542 0.37500000000000 0.51510431329593 35.453 > 105 108 Cl 0.00230129939542 0.87500000000000 0.51510431329593 35.453 > 105 109 Cl 0.24577301962054 0.37500000000000 0.04858494650842 35.453 > 109 110 Cl 0.24577301962054 0.87500000000000 0.04858494650842 35.453 > 109 111 Cl 0.24577301962054 0.37500000000000 0.54858494650842 35.453 > 109 112 Cl 0.24577301962054 0.87500000000000 0.54858494650842 35.453 > 109 113 Cl 0.27434613997147 0.12500000000000 0.03689351237798 35.453 > 113 114 Cl 0.27434613997147 0.62500000000000 0.03689351237798 35.453 > 113 115 Cl 0.27434613997147 0.12500000000000 0.53689351237798 35.453 > 113 116 Cl 0.27434613997147 0.62500000000000 0.53689351237798 35.453 > 113 117 Cl 0.77434613997146 0.12500000000000 0.21310648762202 35.453 > 117 118 Cl 0.77434613997146 0.62500000000000 0.21310648762202 35.453 > 117 119 Cl 0.77434613997146 0.12500000000000 0.71310648762202 35.453 > 117 120 Cl 0.77434613997146 0.62500000000000 0.71310648762202 35.453 > 117 121 Cl 0.61050647409906 0.25680357763450 0.09564251090356 35.453 > 121 122 Cl 0.61050647409906 0.75680357763450 0.09564251090356 35.453 > 121 123 Cl 0.61050647409906 0.25680357763450 0.59564251090356 35.453 > 121 124 Cl 0.61050647409906 0.75680357763450 0.59564251090356 35.453 > 121 125 Cl 0.38949352590094 0.24319642236550 0.40435748909644 35.453 > 125 126 Cl 0.38949352590094 0.74319642236550 0.40435748909644 35.453 > 125 127 Cl 0.38949352590094 0.24319642236550 0.90435748909644 35.453 > 125 128 Cl 0.38949352590094 0.74319642236550 0.90435748909644 35.453 > 125 129 O 0.00237463207566 0.12500000000000 0.25697292418283 15.999 > 129 130 O 0.00237463207566 0.62500000000000 0.25697292418283 15.999 > 129 131 O 0.00237463207566 0.12500000000000 0.75697292418283 15.999 > 129 132 O 0.00237463207566 0.62500000000000 0.75697292418283 15.999 > 129 133 O 0.50237463207566 0.12500000000000 0.49302707581717 15.999 > 133 134 O 0.50237463207566 0.62500000000000 0.49302707581717 15.999 > 133 135 O 0.50237463207566 0.12500000000000 0.99302707581717 15.999 > 133 136 O 0.50237463207566 0.62500000000000 0.99302707581717 15.999 > 133 137 O 0.49762536792434 0.37500000000000 0.00697292418283 15.999 > 137 138 O 0.49762536792434 0.87500000000000 0.00697292418283 15.999 > 137 139 O 0.49762536792434 0.37500000000000 0.50697292418283 15.999 > 137 140 O 0.49762536792434 0.87500000000000 0.50697292418283 15.999 > 137 141 O 0.99762536792434 0.37500000000000 0.24302707581717 15.999 > 141 142 O 0.99762536792434 0.87500000000000 0.24302707581717 15.999 > 141 143 O 0.99762536792434 0.37500000000000 0.74302707581717 15.999 > 141 144 O 0.99762536792434 0.87500000000000 0.74302707581717 15.999 > 141 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.5382195 0.0000000 0.0000000 0.0000000 3.6076135 0.0000000 0.0000000 0.0000000 3.6040196 -------------------------- Born effective charges -------------------------- 1 K 1.2147208 -0.0139314 0.0278221 0.0243089 1.2488001 0.0508628 0.0151487 0.0689814 1.2195217 2 K 1.2147208 0.0139314 0.0278221 -0.0243089 1.2488001 -0.0508628 0.0151487 -0.0689814 1.2195217 3 K 1.2147208 -0.0139314 -0.0278221 0.0243089 1.2488001 -0.0508628 -0.0151487 -0.0689814 1.2195217 4 K 1.2147208 -0.0139314 -0.0278221 0.0243089 1.2488001 -0.0508628 -0.0151487 -0.0689814 1.2195217 5 K 1.2147208 0.0139314 -0.0278221 -0.0243089 1.2488001 0.0508628 -0.0151487 0.0689814 1.2195217 6 K 1.2147208 0.0139314 -0.0278221 -0.0243089 1.2488001 0.0508628 -0.0151487 0.0689814 1.2195217 7 K 1.2147208 0.0139314 0.0278221 -0.0243089 1.2488001 -0.0508628 0.0151487 -0.0689814 1.2195217 8 K 1.2147208 -0.0139314 0.0278221 0.0243089 1.2488001 0.0508628 0.0151487 0.0689814 1.2195217 9 Re 3.3212845 0.0000000 -0.4398635 0.0000000 3.0817738 -0.0000000 -0.6845450 -0.0000000 3.2495361 10 Re 3.3212845 0.0000000 -0.4398635 0.0000000 3.0817738 -0.0000000 -0.6845450 -0.0000000 3.2495361 11 Re 3.3212845 0.0000000 0.4398635 0.0000000 3.0817738 -0.0000000 0.6845450 -0.0000000 3.2495361 12 Re 3.3212845 0.0000000 0.4398635 0.0000000 3.0817738 -0.0000000 0.6845450 -0.0000000 3.2495361 13 Cl -0.5819612 0.2289017 -0.0823625 -0.0034281 -1.5071367 0.0024000 -0.1158739 0.0498773 -0.5232446 14 Cl -0.5819612 0.2289017 -0.0823625 -0.0034281 -1.5071367 0.0024000 -0.1158739 0.0498773 -0.5232446 15 Cl -0.5819612 -0.2289017 0.0823625 0.0034281 -1.5071367 0.0024000 0.1158739 0.0498773 -0.5232446 16 Cl -0.5819612 0.2289017 0.0823625 -0.0034281 -1.5071367 -0.0024000 0.1158739 -0.0498773 -0.5232446 17 Cl -0.8020953 0.0000000 0.3073375 0.0000000 -0.4481204 -0.0000000 0.4387921 -0.0000000 -1.1574210 18 Cl -1.4865590 0.0000000 -0.4488059 0.0000000 -0.8966101 -0.0000000 -0.5875438 -0.0000000 -1.2932578 19 Cl -0.5819612 -0.2289017 0.0823625 0.0034281 -1.5071367 0.0024000 0.1158739 0.0498773 -0.5232446 20 Cl -0.8020953 0.0000000 -0.3073375 0.0000000 -0.4481204 -0.0000000 -0.4387921 -0.0000000 -1.1574210 21 Cl -0.5819612 0.2289017 0.0823625 -0.0034281 -1.5071367 -0.0024000 0.1158739 -0.0498773 -0.5232446 22 Cl -1.0257072 0.0000000 0.5749761 0.0000000 -0.4136534 -0.0000000 0.3318182 -0.0000000 -1.0610975 23 Cl -1.0257072 0.0000000 -0.5749761 0.0000000 -0.4136534 -0.0000000 -0.3318182 -0.0000000 -1.0610975 24 Cl -1.0257072 0.0000000 0.5749761 0.0000000 -0.4136534 -0.0000000 0.3318182 -0.0000000 -1.0610975 25 Cl -1.4865590 0.0000000 -0.4488059 0.0000000 -0.8966101 -0.0000000 -0.5875438 -0.0000000 -1.2932578 26 Cl -1.4865590 0.0000000 0.4488059 0.0000000 -0.8966101 -0.0000000 0.5875438 -0.0000000 -1.2932578 27 Cl -1.0257072 0.0000000 -0.5749761 0.0000000 -0.4136534 -0.0000000 -0.3318182 -0.0000000 -1.0610975 28 Cl -1.4865590 0.0000000 0.4488059 0.0000000 -0.8966101 -0.0000000 0.5875438 -0.0000000 -1.2932578 29 Cl -0.8020953 0.0000000 0.3073375 0.0000000 -0.4481204 -0.0000000 0.4387921 -0.0000000 -1.1574210 30 Cl -0.8020953 0.0000000 -0.3073375 0.0000000 -0.4481204 -0.0000000 -0.4387921 -0.0000000 -1.1574210 31 Cl -0.5819612 -0.2289017 -0.0823625 0.0034281 -1.5071367 -0.0024000 -0.1158739 -0.0498773 -0.5232446 32 Cl -0.5819612 -0.2289017 -0.0823625 0.0034281 -1.5071367 -0.0024000 -0.1158739 -0.0498773 -0.5232446 33 O -1.2724422 0.0000000 0.3945311 0.0000000 -0.8067166 -0.0000000 0.5024541 -0.0000000 -1.1303140 34 O -1.2724422 0.0000000 -0.3945311 0.0000000 -0.8067166 -0.0000000 -0.5024541 -0.0000000 -1.1303140 35 O -1.2724422 0.0000000 -0.3945311 0.0000000 -0.8067166 -0.0000000 -0.5024541 -0.0000000 -1.1303140 36 O -1.2724422 0.0000000 0.3945311 0.0000000 -0.8067166 -0.0000000 0.5024541 -0.0000000 -1.1303140 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 69, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 85, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 129, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000001 (yzy) -0.00000001 (yzy) -0.00000001 (yyz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000001 (zx) -0.00000001 (zx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 12:33:38]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 12:33:39]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 13.184802070000000 0.000000000000000 0.000000000000000 b 0.000000000000000 9.988898200000000 0.000000000000000 c 0.000000000000000 0.000000000000000 6.745470620000002 Atomic positions (fractional): 1 K 0.36079504137342 0.99856079860487 0.32038873967672 39.098 2 K 0.63920495862658 0.49856079860488 0.67961126032328 39.098 3 K 0.13920495862658 0.00143920139513 0.82038873967672 39.098 4 K 0.86079504137342 0.99856079860487 0.17961126032328 39.098 5 K 0.13920495862658 0.49856079860488 0.82038873967672 39.098 6 K 0.86079504137342 0.50143920139513 0.17961126032328 39.098 7 K 0.36079504137342 0.50143920139513 0.32038873967672 39.098 8 K 0.63920495862658 0.00143920139513 0.67961126032328 39.098 9 Re 0.09751816707125 0.75000000000000 0.32887696798335 186.207 10 Re 0.90248183292875 0.25000000000000 0.67112303201665 186.207 11 Re 0.40248183292875 0.25000000000000 0.82887696798335 186.207 12 Re 0.59751816707125 0.75000000000000 0.17112303201665 186.207 13 Cl 0.38949352590094 0.01360715526901 0.80871497819289 35.453 14 Cl 0.61050647409906 0.98639284473099 0.19128502180711 35.453 15 Cl 0.88949352590094 0.48639284473099 0.69128502180711 35.453 16 Cl 0.88949352590094 0.01360715526901 0.69128502180711 35.453 17 Cl 0.72565386002854 0.75000000000000 0.92621297524404 35.453 18 Cl 0.25422698037946 0.25000000000000 0.59716989301685 35.453 19 Cl 0.11050647409906 0.51360715526901 0.30871497819289 35.453 20 Cl 0.22565386002853 0.75000000000000 0.57378702475596 35.453 21 Cl 0.11050647409906 0.98639284473099 0.30871497819289 35.453 22 Cl 0.49769870060458 0.25000000000000 0.53020862659187 35.453 23 Cl 0.99769870060458 0.25000000000000 0.96979137340813 35.453 24 Cl 0.50230129939542 0.75000000000000 0.46979137340813 35.453 25 Cl 0.74577301962054 0.75000000000000 0.40283010698315 35.453 26 Cl 0.75422698037946 0.25000000000000 0.90283010698315 35.453 27 Cl 0.00230129939542 0.75000000000000 0.03020862659187 35.453 28 Cl 0.24577301962054 0.75000000000000 0.09716989301685 35.453 29 Cl 0.27434613997147 0.25000000000000 0.07378702475597 35.453 30 Cl 0.77434613997146 0.25000000000000 0.42621297524404 35.453 31 Cl 0.61050647409906 0.51360715526901 0.19128502180711 35.453 32 Cl 0.38949352590094 0.48639284473099 0.80871497819289 35.453 33 O 0.00237463207566 0.25000000000000 0.51394584836565 15.999 34 O 0.50237463207566 0.25000000000000 0.98605415163435 15.999 35 O 0.49762536792434 0.75000000000000 0.01394584836565 15.999 36 O 0.99762536792434 0.75000000000000 0.48605415163435 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.184802070000000 0.000000000000000 0.000000000000000 b 0.000000000000000 19.977796399999999 0.000000000000000 c 0.000000000000000 0.000000000000000 13.490941240000003 Atomic positions (fractional): 1 K 0.36079504137342 0.49928039930244 0.16019436983836 39.098 > 1 2 K 0.36079504137342 0.99928039930244 0.16019436983836 39.098 > 1 3 K 0.36079504137342 0.49928039930244 0.66019436983836 39.098 > 1 4 K 0.36079504137342 0.99928039930244 0.66019436983836 39.098 > 1 5 K 0.63920495862658 0.24928039930244 0.33980563016164 39.098 > 5 6 K 0.63920495862658 0.74928039930244 0.33980563016164 39.098 > 5 7 K 0.63920495862658 0.24928039930244 0.83980563016164 39.098 > 5 8 K 0.63920495862658 0.74928039930244 0.83980563016164 39.098 > 5 9 K 0.13920495862658 0.00071960069756 0.41019436983836 39.098 > 9 10 K 0.13920495862658 0.50071960069756 0.41019436983836 39.098 > 9 11 K 0.13920495862658 0.00071960069756 0.91019436983836 39.098 > 9 12 K 0.13920495862658 0.50071960069756 0.91019436983836 39.098 > 9 13 K 0.86079504137342 0.49928039930244 0.08980563016164 39.098 > 13 14 K 0.86079504137342 0.99928039930244 0.08980563016164 39.098 > 13 15 K 0.86079504137342 0.49928039930244 0.58980563016164 39.098 > 13 16 K 0.86079504137342 0.99928039930244 0.58980563016164 39.098 > 13 17 K 0.13920495862658 0.24928039930244 0.41019436983836 39.098 > 17 18 K 0.13920495862658 0.74928039930244 0.41019436983836 39.098 > 17 19 K 0.13920495862658 0.24928039930244 0.91019436983836 39.098 > 17 20 K 0.13920495862658 0.74928039930244 0.91019436983836 39.098 > 17 21 K 0.86079504137342 0.25071960069756 0.08980563016164 39.098 > 21 22 K 0.86079504137342 0.75071960069756 0.08980563016164 39.098 > 21 23 K 0.86079504137342 0.25071960069756 0.58980563016164 39.098 > 21 24 K 0.86079504137342 0.75071960069756 0.58980563016164 39.098 > 21 25 K 0.36079504137342 0.25071960069756 0.16019436983836 39.098 > 25 26 K 0.36079504137342 0.75071960069756 0.16019436983836 39.098 > 25 27 K 0.36079504137342 0.25071960069756 0.66019436983836 39.098 > 25 28 K 0.36079504137342 0.75071960069756 0.66019436983836 39.098 > 25 29 K 0.63920495862658 0.00071960069756 0.33980563016164 39.098 > 29 30 K 0.63920495862658 0.50071960069756 0.33980563016164 39.098 > 29 31 K 0.63920495862658 0.00071960069756 0.83980563016164 39.098 > 29 32 K 0.63920495862658 0.50071960069756 0.83980563016164 39.098 > 29 33 Re 0.09751816707125 0.37500000000000 0.16443848399168 186.207 > 33 34 Re 0.09751816707125 0.87500000000000 0.16443848399168 186.207 > 33 35 Re 0.09751816707125 0.37500000000000 0.66443848399168 186.207 > 33 36 Re 0.09751816707125 0.87500000000000 0.66443848399168 186.207 > 33 37 Re 0.90248183292875 0.12500000000000 0.33556151600832 186.207 > 37 38 Re 0.90248183292875 0.62500000000000 0.33556151600832 186.207 > 37 39 Re 0.90248183292875 0.12500000000000 0.83556151600832 186.207 > 37 40 Re 0.90248183292875 0.62500000000000 0.83556151600832 186.207 > 37 41 Re 0.40248183292875 0.12500000000000 0.41443848399168 186.207 > 41 42 Re 0.40248183292875 0.62500000000000 0.41443848399168 186.207 > 41 43 Re 0.40248183292875 0.12500000000000 0.91443848399168 186.207 > 41 44 Re 0.40248183292875 0.62500000000000 0.91443848399168 186.207 > 41 45 Re 0.59751816707125 0.37500000000000 0.08556151600832 186.207 > 45 46 Re 0.59751816707125 0.87500000000000 0.08556151600832 186.207 > 45 47 Re 0.59751816707125 0.37500000000000 0.58556151600832 186.207 > 45 48 Re 0.59751816707125 0.87500000000000 0.58556151600832 186.207 > 45 49 Cl 0.38949352590094 0.00680357763450 0.40435748909644 35.453 > 49 50 Cl 0.38949352590094 0.50680357763450 0.40435748909644 35.453 > 49 51 Cl 0.38949352590094 0.00680357763450 0.90435748909644 35.453 > 49 52 Cl 0.38949352590094 0.50680357763450 0.90435748909644 35.453 > 49 53 Cl 0.61050647409906 0.49319642236550 0.09564251090356 35.453 > 53 54 Cl 0.61050647409906 0.99319642236550 0.09564251090356 35.453 > 53 55 Cl 0.61050647409906 0.49319642236550 0.59564251090356 35.453 > 53 56 Cl 0.61050647409906 0.99319642236550 0.59564251090356 35.453 > 53 57 Cl 0.88949352590094 0.24319642236550 0.34564251090356 35.453 > 57 58 Cl 0.88949352590094 0.74319642236550 0.34564251090356 35.453 > 57 59 Cl 0.88949352590094 0.24319642236550 0.84564251090356 35.453 > 57 60 Cl 0.88949352590094 0.74319642236550 0.84564251090356 35.453 > 57 61 Cl 0.88949352590094 0.00680357763450 0.34564251090356 35.453 > 61 62 Cl 0.88949352590094 0.50680357763450 0.34564251090356 35.453 > 61 63 Cl 0.88949352590094 0.00680357763450 0.84564251090356 35.453 > 61 64 Cl 0.88949352590094 0.50680357763450 0.84564251090356 35.453 > 61 65 Cl 0.72565386002854 0.37500000000000 0.46310648762202 35.453 > 65 66 Cl 0.72565386002854 0.87500000000000 0.46310648762202 35.453 > 65 67 Cl 0.72565386002854 0.37500000000000 0.96310648762202 35.453 > 65 68 Cl 0.72565386002854 0.87500000000000 0.96310648762202 35.453 > 65 69 Cl 0.25422698037946 0.12500000000000 0.29858494650842 35.453 > 69 70 Cl 0.25422698037946 0.62500000000000 0.29858494650842 35.453 > 69 71 Cl 0.25422698037946 0.12500000000000 0.79858494650842 35.453 > 69 72 Cl 0.25422698037946 0.62500000000000 0.79858494650842 35.453 > 69 73 Cl 0.11050647409906 0.25680357763450 0.15435748909644 35.453 > 73 74 Cl 0.11050647409906 0.75680357763450 0.15435748909644 35.453 > 73 75 Cl 0.11050647409906 0.25680357763450 0.65435748909644 35.453 > 73 76 Cl 0.11050647409906 0.75680357763450 0.65435748909644 35.453 > 73 77 Cl 0.22565386002853 0.37500000000000 0.28689351237798 35.453 > 77 78 Cl 0.22565386002853 0.87500000000000 0.28689351237798 35.453 > 77 79 Cl 0.22565386002853 0.37500000000000 0.78689351237798 35.453 > 77 80 Cl 0.22565386002853 0.87500000000000 0.78689351237798 35.453 > 77 81 Cl 0.11050647409906 0.49319642236550 0.15435748909644 35.453 > 81 82 Cl 0.11050647409906 0.99319642236550 0.15435748909644 35.453 > 81 83 Cl 0.11050647409906 0.49319642236550 0.65435748909644 35.453 > 81 84 Cl 0.11050647409906 0.99319642236550 0.65435748909644 35.453 > 81 85 Cl 0.49769870060458 0.12500000000000 0.26510431329593 35.453 > 85 86 Cl 0.49769870060458 0.62500000000000 0.26510431329593 35.453 > 85 87 Cl 0.49769870060458 0.12500000000000 0.76510431329593 35.453 > 85 88 Cl 0.49769870060458 0.62500000000000 0.76510431329593 35.453 > 85 89 Cl 0.99769870060458 0.12500000000000 0.48489568670407 35.453 > 89 90 Cl 0.99769870060458 0.62500000000000 0.48489568670407 35.453 > 89 91 Cl 0.99769870060458 0.12500000000000 0.98489568670407 35.453 > 89 92 Cl 0.99769870060458 0.62500000000000 0.98489568670407 35.453 > 89 93 Cl 0.50230129939542 0.37500000000000 0.23489568670407 35.453 > 93 94 Cl 0.50230129939542 0.87500000000000 0.23489568670407 35.453 > 93 95 Cl 0.50230129939542 0.37500000000000 0.73489568670407 35.453 > 93 96 Cl 0.50230129939542 0.87500000000000 0.73489568670407 35.453 > 93 97 Cl 0.74577301962054 0.37500000000000 0.20141505349158 35.453 > 97 98 Cl 0.74577301962054 0.87500000000000 0.20141505349158 35.453 > 97 99 Cl 0.74577301962054 0.37500000000000 0.70141505349158 35.453 > 97 100 Cl 0.74577301962054 0.87500000000000 0.70141505349158 35.453 > 97 101 Cl 0.75422698037946 0.12500000000000 0.45141505349158 35.453 > 101 102 Cl 0.75422698037946 0.62500000000000 0.45141505349158 35.453 > 101 103 Cl 0.75422698037946 0.12500000000000 0.95141505349158 35.453 > 101 104 Cl 0.75422698037946 0.62500000000000 0.95141505349158 35.453 > 101 105 Cl 0.00230129939542 0.37500000000000 0.01510431329593 35.453 > 105 106 Cl 0.00230129939542 0.87500000000000 0.01510431329593 35.453 > 105 107 Cl 0.00230129939542 0.37500000000000 0.51510431329593 35.453 > 105 108 Cl 0.00230129939542 0.87500000000000 0.51510431329593 35.453 > 105 109 Cl 0.24577301962054 0.37500000000000 0.04858494650842 35.453 > 109 110 Cl 0.24577301962054 0.87500000000000 0.04858494650842 35.453 > 109 111 Cl 0.24577301962054 0.37500000000000 0.54858494650842 35.453 > 109 112 Cl 0.24577301962054 0.87500000000000 0.54858494650842 35.453 > 109 113 Cl 0.27434613997147 0.12500000000000 0.03689351237798 35.453 > 113 114 Cl 0.27434613997147 0.62500000000000 0.03689351237798 35.453 > 113 115 Cl 0.27434613997147 0.12500000000000 0.53689351237798 35.453 > 113 116 Cl 0.27434613997147 0.62500000000000 0.53689351237798 35.453 > 113 117 Cl 0.77434613997146 0.12500000000000 0.21310648762202 35.453 > 117 118 Cl 0.77434613997146 0.62500000000000 0.21310648762202 35.453 > 117 119 Cl 0.77434613997146 0.12500000000000 0.71310648762202 35.453 > 117 120 Cl 0.77434613997146 0.62500000000000 0.71310648762202 35.453 > 117 121 Cl 0.61050647409906 0.25680357763450 0.09564251090356 35.453 > 121 122 Cl 0.61050647409906 0.75680357763450 0.09564251090356 35.453 > 121 123 Cl 0.61050647409906 0.25680357763450 0.59564251090356 35.453 > 121 124 Cl 0.61050647409906 0.75680357763450 0.59564251090356 35.453 > 121 125 Cl 0.38949352590094 0.24319642236550 0.40435748909644 35.453 > 125 126 Cl 0.38949352590094 0.74319642236550 0.40435748909644 35.453 > 125 127 Cl 0.38949352590094 0.24319642236550 0.90435748909644 35.453 > 125 128 Cl 0.38949352590094 0.74319642236550 0.90435748909644 35.453 > 125 129 O 0.00237463207566 0.12500000000000 0.25697292418283 15.999 > 129 130 O 0.00237463207566 0.62500000000000 0.25697292418283 15.999 > 129 131 O 0.00237463207566 0.12500000000000 0.75697292418283 15.999 > 129 132 O 0.00237463207566 0.62500000000000 0.75697292418283 15.999 > 129 133 O 0.50237463207566 0.12500000000000 0.49302707581717 15.999 > 133 134 O 0.50237463207566 0.62500000000000 0.49302707581717 15.999 > 133 135 O 0.50237463207566 0.12500000000000 0.99302707581717 15.999 > 133 136 O 0.50237463207566 0.62500000000000 0.99302707581717 15.999 > 133 137 O 0.49762536792434 0.37500000000000 0.00697292418283 15.999 > 137 138 O 0.49762536792434 0.87500000000000 0.00697292418283 15.999 > 137 139 O 0.49762536792434 0.37500000000000 0.50697292418283 15.999 > 137 140 O 0.49762536792434 0.87500000000000 0.50697292418283 15.999 > 137 141 O 0.99762536792434 0.37500000000000 0.24302707581717 15.999 > 141 142 O 0.99762536792434 0.87500000000000 0.24302707581717 15.999 > 141 143 O 0.99762536792434 0.37500000000000 0.74302707581717 15.999 > 141 144 O 0.99762536792434 0.87500000000000 0.74302707581717 15.999 > 141 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.5382195 0.0000000 0.0000000 0.0000000 3.6076135 0.0000000 0.0000000 0.0000000 3.6040196 -------------------------- Born effective charges -------------------------- 1 K 1.2147208 -0.0139314 0.0278221 0.0243089 1.2488001 0.0508628 0.0151487 0.0689814 1.2195217 2 K 1.2147208 0.0139314 0.0278221 -0.0243089 1.2488001 -0.0508628 0.0151487 -0.0689814 1.2195217 3 K 1.2147208 -0.0139314 -0.0278221 0.0243089 1.2488001 -0.0508628 -0.0151487 -0.0689814 1.2195217 4 K 1.2147208 -0.0139314 -0.0278221 0.0243089 1.2488001 -0.0508628 -0.0151487 -0.0689814 1.2195217 5 K 1.2147208 0.0139314 -0.0278221 -0.0243089 1.2488001 0.0508628 -0.0151487 0.0689814 1.2195217 6 K 1.2147208 0.0139314 -0.0278221 -0.0243089 1.2488001 0.0508628 -0.0151487 0.0689814 1.2195217 7 K 1.2147208 0.0139314 0.0278221 -0.0243089 1.2488001 -0.0508628 0.0151487 -0.0689814 1.2195217 8 K 1.2147208 -0.0139314 0.0278221 0.0243089 1.2488001 0.0508628 0.0151487 0.0689814 1.2195217 9 Re 3.3212845 0.0000000 -0.4398635 0.0000000 3.0817738 -0.0000000 -0.6845450 -0.0000000 3.2495361 10 Re 3.3212845 0.0000000 -0.4398635 0.0000000 3.0817738 -0.0000000 -0.6845450 -0.0000000 3.2495361 11 Re 3.3212845 0.0000000 0.4398635 0.0000000 3.0817738 -0.0000000 0.6845450 -0.0000000 3.2495361 12 Re 3.3212845 0.0000000 0.4398635 0.0000000 3.0817738 -0.0000000 0.6845450 -0.0000000 3.2495361 13 Cl -0.5819612 0.2289017 -0.0823625 -0.0034281 -1.5071367 0.0024000 -0.1158739 0.0498773 -0.5232446 14 Cl -0.5819612 0.2289017 -0.0823625 -0.0034281 -1.5071367 0.0024000 -0.1158739 0.0498773 -0.5232446 15 Cl -0.5819612 -0.2289017 0.0823625 0.0034281 -1.5071367 0.0024000 0.1158739 0.0498773 -0.5232446 16 Cl -0.5819612 0.2289017 0.0823625 -0.0034281 -1.5071367 -0.0024000 0.1158739 -0.0498773 -0.5232446 17 Cl -0.8020953 0.0000000 0.3073375 0.0000000 -0.4481204 -0.0000000 0.4387921 -0.0000000 -1.1574210 18 Cl -1.4865590 0.0000000 -0.4488059 0.0000000 -0.8966101 -0.0000000 -0.5875438 -0.0000000 -1.2932578 19 Cl -0.5819612 -0.2289017 0.0823625 0.0034281 -1.5071367 0.0024000 0.1158739 0.0498773 -0.5232446 20 Cl -0.8020953 0.0000000 -0.3073375 0.0000000 -0.4481204 -0.0000000 -0.4387921 -0.0000000 -1.1574210 21 Cl -0.5819612 0.2289017 0.0823625 -0.0034281 -1.5071367 -0.0024000 0.1158739 -0.0498773 -0.5232446 22 Cl -1.0257072 0.0000000 0.5749761 0.0000000 -0.4136534 -0.0000000 0.3318182 -0.0000000 -1.0610975 23 Cl -1.0257072 0.0000000 -0.5749761 0.0000000 -0.4136534 -0.0000000 -0.3318182 -0.0000000 -1.0610975 24 Cl -1.0257072 0.0000000 0.5749761 0.0000000 -0.4136534 -0.0000000 0.3318182 -0.0000000 -1.0610975 25 Cl -1.4865590 0.0000000 -0.4488059 0.0000000 -0.8966101 -0.0000000 -0.5875438 -0.0000000 -1.2932578 26 Cl -1.4865590 0.0000000 0.4488059 0.0000000 -0.8966101 -0.0000000 0.5875438 -0.0000000 -1.2932578 27 Cl -1.0257072 0.0000000 -0.5749761 0.0000000 -0.4136534 -0.0000000 -0.3318182 -0.0000000 -1.0610975 28 Cl -1.4865590 0.0000000 0.4488059 0.0000000 -0.8966101 -0.0000000 0.5875438 -0.0000000 -1.2932578 29 Cl -0.8020953 0.0000000 0.3073375 0.0000000 -0.4481204 -0.0000000 0.4387921 -0.0000000 -1.1574210 30 Cl -0.8020953 0.0000000 -0.3073375 0.0000000 -0.4481204 -0.0000000 -0.4387921 -0.0000000 -1.1574210 31 Cl -0.5819612 -0.2289017 -0.0823625 0.0034281 -1.5071367 -0.0024000 -0.1158739 -0.0498773 -0.5232446 32 Cl -0.5819612 -0.2289017 -0.0823625 0.0034281 -1.5071367 -0.0024000 -0.1158739 -0.0498773 -0.5232446 33 O -1.2724422 0.0000000 0.3945311 0.0000000 -0.8067166 -0.0000000 0.5024541 -0.0000000 -1.1303140 34 O -1.2724422 0.0000000 -0.3945311 0.0000000 -0.8067166 -0.0000000 -0.5024541 -0.0000000 -1.1303140 35 O -1.2724422 0.0000000 -0.3945311 0.0000000 -0.8067166 -0.0000000 -0.5024541 -0.0000000 -1.1303140 36 O -1.2724422 0.0000000 0.3945311 0.0000000 -0.8067166 -0.0000000 0.5024541 -0.0000000 -1.1303140 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000001 (yzy) -0.00000001 (yzy) -0.00000001 (yyz) Max drift of fc2: 0.00000000 (zx) 0.00000000 (zx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 4 5 7 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.43, Number of G-points: 303, Lambda: 0.09 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/36) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.71e-05 2.71e-05 2.71e-05 2.71e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.835 ( 0.000 0.000 0.000) 0.000 0.861 ( 0.000 0.000 0.000) 0.000 0.923 ( 0.000 0.000 0.000) 0.000 1.056 ( 0.000 0.000 0.000) 0.000 1.084 ( 0.000 0.000 0.000) 0.000 1.176 ( 0.000 0.000 0.000) 0.000 1.182 ( 0.000 0.000 0.000) 0.000 1.188 ( 0.000 0.000 0.000) 0.000 1.284 ( 0.000 0.000 0.000) 0.000 1.331 ( 0.000 0.000 0.000) 0.000 1.342 ( 0.000 0.000 0.000) 0.000 1.381 ( 0.000 0.000 0.000) 0.000 1.410 ( 0.000 0.000 0.000) 0.000 1.452 ( 0.000 0.000 0.000) 0.000 1.469 ( 0.000 0.000 0.000) 0.000 1.559 ( 0.000 0.000 0.000) 0.000 1.614 ( 0.000 0.000 0.000) 0.000 1.664 ( 0.000 0.000 0.000) 0.000 1.698 ( 0.000 0.000 0.000) 0.000 1.744 ( 0.000 0.000 0.000) 0.000 1.982 ( 0.000 0.000 0.000) 0.000 2.021 ( 0.000 0.000 0.000) 0.000 2.065 ( 0.000 0.000 0.000) 0.000 2.098 ( 0.000 0.000 0.000) 0.000 2.145 ( 0.000 0.000 0.000) 0.000 2.171 ( 0.000 0.000 0.000) 0.000 2.258 ( 0.000 0.000 0.000) 0.000 2.269 ( 0.000 0.000 0.000) 0.000 2.280 ( 0.000 0.000 0.000) 0.000 2.327 ( 0.000 0.000 0.000) 0.000 2.368 ( 0.000 0.000 0.000) 0.000 2.436 ( 0.000 0.000 0.000) 0.000 2.438 ( 0.000 0.000 0.000) 0.000 2.477 ( 0.000 0.000 0.000) 0.000 2.535 ( 0.000 0.000 0.000) 0.000 2.640 ( 0.000 0.000 0.000) 0.000 2.725 ( 0.000 0.000 0.000) 0.000 2.749 ( 0.000 0.000 0.000) 0.000 2.763 ( 0.000 0.000 0.000) 0.000 2.787 ( 0.000 0.000 0.000) 0.000 2.857 ( 0.000 0.000 0.000) 0.000 3.057 ( 0.000 0.000 0.000) 0.000 3.087 ( 0.000 0.000 0.000) 0.000 3.212 ( 0.000 0.000 0.000) 0.000 3.290 ( 0.000 0.000 0.000) 0.000 3.384 ( 0.000 0.000 0.000) 0.000 3.390 ( 0.000 0.000 0.000) 0.000 3.528 ( 0.000 0.000 0.000) 0.000 3.568 ( 0.000 0.000 0.000) 0.000 3.617 ( 0.000 0.000 0.000) 0.000 3.657 ( 0.000 0.000 0.000) 0.000 3.665 ( 0.000 0.000 0.000) 0.000 3.675 ( 0.000 0.000 0.000) 0.000 3.689 ( 0.000 0.000 0.000) 0.000 3.776 ( 0.000 0.000 0.000) 0.000 3.862 ( 0.000 0.000 0.000) 0.000 3.862 ( 0.000 0.000 0.000) 0.000 4.266 ( 0.000 0.000 0.000) 0.000 4.279 ( 0.000 0.000 0.000) 0.000 4.348 ( 0.000 0.000 0.000) 0.000 4.533 ( 0.000 0.000 0.000) 0.000 4.554 ( 0.000 0.000 0.000) 0.000 4.570 ( 0.000 0.000 0.000) 0.000 4.604 ( 0.000 0.000 0.000) 0.000 4.701 ( 0.000 0.000 0.000) 0.000 5.288 ( 0.000 0.000 0.000) 0.000 5.321 ( 0.000 0.000 0.000) 0.000 5.336 ( 0.000 0.000 0.000) 0.000 5.355 ( 0.000 0.000 0.000) 0.000 5.388 ( 0.000 0.000 0.000) 0.000 5.399 ( 0.000 0.000 0.000) 0.000 5.409 ( 0.000 0.000 0.000) 0.000 5.564 ( 0.000 0.000 0.000) 0.000 6.392 ( 0.000 0.000 0.000) 0.000 6.409 ( 0.000 0.000 0.000) 0.000 6.468 ( 0.000 0.000 0.000) 0.000 6.469 ( 0.000 0.000 0.000) 0.000 6.545 ( 0.000 0.000 0.000) 0.000 6.575 ( 0.000 0.000 0.000) 0.000 6.872 ( 0.000 0.000 0.000) 0.000 6.894 ( 0.000 0.000 0.000) 0.000 6.971 ( 0.000 0.000 0.000) 0.000 7.012 ( 0.000 0.000 0.000) 0.000 7.068 ( 0.000 0.000 0.000) 0.000 7.231 ( 0.000 0.000 0.000) 0.000 9.026 ( 0.000 0.000 0.000) 0.000 9.045 ( 0.000 0.000 0.000) 0.000 9.087 ( 0.000 0.000 0.000) 0.000 9.127 ( 0.000 0.000 0.000) 0.000 9.222 ( 0.000 0.000 0.000) 0.000 9.309 ( 0.000 0.000 0.000) 0.000 9.314 ( 0.000 0.000 0.000) 0.000 9.336 ( 0.000 0.000 0.000) 0.000 9.383 ( 0.000 0.000 0.000) 0.000 9.387 ( 0.000 0.000 0.000) 0.000 9.417 ( 0.000 0.000 0.000) 0.000 9.501 ( 0.000 0.000 0.000) 0.000 9.808 ( 0.000 0.000 0.000) 0.000 9.829 ( 0.000 0.000 0.000) 0.000 9.924 ( 0.000 0.000 0.000) 0.000 9.941 ( 0.000 0.000 0.000) 0.000 30.735 ( 0.000 0.000 0.000) 0.000 30.800 ( 0.000 0.000 0.000) 0.000 30.918 ( 0.000 0.000 0.000) 0.000 30.975 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/36) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.71e-05 2.71e-05 2.71e-05 2.71e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.263 ( 13.618 0.000 0.000) 13.618 0.310 ( 16.103 0.000 0.000) 16.103 0.446 ( 22.535 0.000 0.000) 22.535 0.710 ( -8.974 0.000 0.000) 8.974 0.874 ( -13.058 0.000 0.000) 13.058 0.945 ( 4.051 0.000 0.000) 4.051 0.949 ( 1.374 0.000 0.000) 1.374 1.150 ( -7.484 0.000 0.000) 7.484 1.151 ( 6.018 0.000 0.000) 6.018 1.211 ( 3.312 0.000 0.000) 3.312 1.219 ( -2.997 0.000 0.000) 2.997 1.257 ( 1.653 0.000 0.000) 1.653 1.353 ( -2.778 0.000 0.000) 2.778 1.354 ( 6.318 0.000 0.000) 6.318 1.373 ( -0.676 0.000 0.000) 0.676 1.394 ( -4.522 0.000 0.000) 4.522 1.395 ( -0.409 0.000 0.000) 0.409 1.493 ( 3.626 0.000 0.000) 3.626 1.588 ( -1.157 0.000 0.000) 1.157 1.632 ( 1.529 0.000 0.000) 1.529 1.667 ( -3.977 0.000 0.000) 3.977 1.719 ( -2.303 0.000 0.000) 2.303 1.729 ( 4.295 0.000 0.000) 4.295 1.924 ( -4.593 0.000 0.000) 4.593 2.098 ( 2.541 0.000 0.000) 2.541 2.129 ( 2.526 0.000 0.000) 2.526 2.158 ( -1.079 0.000 0.000) 1.079 2.194 ( 4.196 0.000 0.000) 4.196 2.237 ( 1.063 0.000 0.000) 1.063 2.237 ( -2.116 0.000 0.000) 2.116 2.275 ( 0.200 0.000 0.000) 0.200 2.296 ( 1.624 0.000 0.000) 1.624 2.323 ( -0.969 0.000 0.000) 0.969 2.355 ( -0.531 0.000 0.000) 0.531 2.411 ( -2.746 0.000 0.000) 2.746 2.430 ( -0.472 0.000 0.000) 0.472 2.443 ( -2.967 0.000 0.000) 2.967 2.491 ( -3.523 0.000 0.000) 3.523 2.648 ( 0.526 0.000 0.000) 0.526 2.659 ( -1.862 0.000 0.000) 1.862 2.812 ( 2.472 0.000 0.000) 2.472 2.874 ( 0.830 0.000 0.000) 0.830 2.878 ( 6.807 0.000 0.000) 6.807 2.972 ( 3.123 0.000 0.000) 3.123 3.058 ( -0.040 0.000 0.000) 0.040 3.063 ( -2.514 0.000 0.000) 2.514 3.198 ( -1.206 0.000 0.000) 1.206 3.257 ( -3.414 0.000 0.000) 3.414 3.401 ( 1.892 0.000 0.000) 1.892 3.509 ( -2.245 0.000 0.000) 2.245 3.556 ( 1.722 0.000 0.000) 1.722 3.588 ( 1.951 0.000 0.000) 1.951 3.610 ( -0.751 0.000 0.000) 0.751 3.647 ( -0.689 0.000 0.000) 0.689 3.657 ( -0.719 0.000 0.000) 0.719 3.668 ( -0.975 0.000 0.000) 0.975 3.706 ( 1.788 0.000 0.000) 1.788 3.797 ( 1.959 0.000 0.000) 1.959 3.822 ( -3.073 0.000 0.000) 3.073 3.864 ( -0.753 0.000 0.000) 0.753 4.268 ( 0.240 0.000 0.000) 0.240 4.277 ( -0.164 0.000 0.000) 0.164 4.372 ( 2.484 0.000 0.000) 2.484 4.535 ( -5.153 0.000 0.000) 5.153 4.536 ( 0.287 0.000 0.000) 0.287 4.551 ( -0.350 0.000 0.000) 0.350 4.759 ( 4.181 0.000 0.000) 4.181 4.892 ( -2.192 0.000 0.000) 2.192 5.293 ( 0.473 0.000 0.000) 0.473 5.316 ( -0.507 0.000 0.000) 0.507 5.360 ( 0.584 0.000 0.000) 0.584 5.391 ( -0.332 0.000 0.000) 0.332 5.391 ( -0.076 0.000 0.000) 0.076 5.406 ( -0.289 0.000 0.000) 0.289 5.564 ( 0.040 0.000 0.000) 0.040 5.564 ( 0.019 0.000 0.000) 0.019 6.392 ( 0.551 0.000 0.000) 0.551 6.436 ( 2.112 0.000 0.000) 2.112 6.450 ( -1.716 0.000 0.000) 1.716 6.505 ( -0.949 0.000 0.000) 0.949 6.549 ( 0.399 0.000 0.000) 0.399 6.570 ( -0.494 0.000 0.000) 0.494 6.876 ( 0.407 0.000 0.000) 0.407 6.892 ( -0.264 0.000 0.000) 0.264 6.988 ( 1.594 0.000 0.000) 1.594 7.056 ( -1.257 0.000 0.000) 1.257 7.174 ( 0.939 0.000 0.000) 0.939 7.221 ( -1.000 0.000 0.000) 1.000 9.029 ( 0.301 0.000 0.000) 0.301 9.042 ( -0.264 0.000 0.000) 0.264 9.091 ( 0.444 0.000 0.000) 0.444 9.141 ( -2.375 0.000 0.000) 2.375 9.276 ( 3.761 0.000 0.000) 3.761 9.312 ( 0.355 0.000 0.000) 0.355 9.331 ( -0.439 0.000 0.000) 0.439 9.384 ( 0.104 0.000 0.000) 0.104 9.386 ( -0.018 0.000 0.000) 0.018 9.398 ( -1.983 0.000 0.000) 1.983 9.418 ( 1.239 0.000 0.000) 1.239 9.485 ( -1.555 0.000 0.000) 1.555 9.832 ( 0.321 0.000 0.000) 0.321 9.850 ( -0.485 0.000 0.000) 0.485 9.930 ( 0.526 0.000 0.000) 0.526 9.942 ( 0.025 0.000 0.000) 0.025 30.762 ( 2.716 0.000 0.000) 2.716 30.892 ( -2.666 0.000 0.000) 2.666 30.922 ( 0.896 0.000 0.000) 0.896 30.966 ( -0.891 0.000 0.000) 0.891 ======================= Grid point 2 (3/36) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.71e-05 2.71e-05 2.71e-05 2.71e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.508 ( -12.028 0.000 0.000) 12.028 0.508 ( 12.028 0.000 0.000) 12.028 0.606 ( -15.019 0.000 0.000) 15.019 0.606 ( 15.019 0.000 0.000) 15.019 0.828 ( -16.435 0.000 0.000) 16.435 0.828 ( 16.435 0.000 0.000) 16.435 1.010 ( -3.287 0.000 0.000) 3.287 1.010 ( 3.287 0.000 0.000) 3.287 1.231 ( -0.496 0.000 0.000) 0.496 1.231 ( 0.496 0.000 0.000) 0.496 1.267 ( -1.172 0.000 0.000) 1.172 1.267 ( 1.172 0.000 0.000) 1.172 1.325 ( -2.419 0.000 0.000) 2.419 1.325 ( 2.419 0.000 0.000) 2.419 1.346 ( -0.486 0.000 0.000) 0.486 1.346 ( 0.486 0.000 0.000) 0.486 1.508 ( -6.466 0.000 0.000) 6.466 1.508 ( 6.466 0.000 0.000) 6.466 1.578 ( -4.992 0.000 0.000) 4.992 1.578 ( 4.992 0.000 0.000) 4.992 1.671 ( -2.502 0.000 0.000) 2.502 1.671 ( 2.502 0.000 0.000) 2.502 1.829 ( -5.381 0.000 0.000) 5.381 1.829 ( 5.381 0.000 0.000) 5.381 2.136 ( -1.380 0.000 0.000) 1.380 2.136 ( 1.380 0.000 0.000) 1.380 2.185 ( -3.139 0.000 0.000) 3.139 2.185 ( 3.139 0.000 0.000) 3.139 2.263 ( -1.347 0.000 0.000) 1.347 2.263 ( 1.347 0.000 0.000) 1.347 2.274 ( -3.817 0.000 0.000) 3.817 2.274 ( 3.817 0.000 0.000) 3.817 2.339 ( -2.690 0.000 0.000) 2.690 2.339 ( 2.690 0.000 0.000) 2.690 2.388 ( -2.125 0.000 0.000) 2.125 2.388 ( 2.125 0.000 0.000) 2.125 2.438 ( -1.637 0.000 0.000) 1.637 2.438 ( 1.637 0.000 0.000) 1.637 2.651 ( -0.187 0.000 0.000) 0.187 2.651 ( 0.187 0.000 0.000) 0.187 2.862 ( -2.100 0.000 0.000) 2.100 2.862 ( 2.100 0.000 0.000) 2.100 2.992 ( -4.991 0.000 0.000) 4.991 2.992 ( 4.991 0.000 0.000) 4.991 3.035 ( -2.776 0.000 0.000) 2.776 3.035 ( 2.776 0.000 0.000) 2.776 3.199 ( -1.922 0.000 0.000) 1.922 3.199 ( 1.922 0.000 0.000) 1.922 3.453 ( -3.274 0.000 0.000) 3.274 3.453 ( 3.274 0.000 0.000) 3.274 3.588 ( -1.509 0.000 0.000) 1.509 3.588 ( 1.509 0.000 0.000) 1.509 3.630 ( -1.951 0.000 0.000) 1.951 3.630 ( 1.951 0.000 0.000) 1.951 3.647 ( -0.104 0.000 0.000) 0.104 3.647 ( 0.104 0.000 0.000) 0.104 3.757 ( -3.394 0.000 0.000) 3.394 3.757 ( 3.394 0.000 0.000) 3.394 3.837 ( -1.966 0.000 0.000) 1.966 3.837 ( 1.966 0.000 0.000) 1.966 4.273 ( -0.247 0.000 0.000) 0.247 4.273 ( 0.247 0.000 0.000) 0.247 4.440 ( -4.565 0.000 0.000) 4.565 4.440 ( 4.565 0.000 0.000) 4.565 4.543 ( -0.444 0.000 0.000) 0.444 4.543 ( 0.444 0.000 0.000) 0.444 4.835 ( -3.655 0.000 0.000) 3.655 4.835 ( 3.655 0.000 0.000) 3.655 5.304 ( -0.688 0.000 0.000) 0.688 5.304 ( 0.688 0.000 0.000) 0.688 5.375 ( -0.903 0.000 0.000) 0.903 5.375 ( 0.903 0.000 0.000) 0.903 5.399 ( -0.427 0.000 0.000) 0.427 5.399 ( 0.427 0.000 0.000) 0.427 5.565 ( -0.010 0.000 0.000) 0.010 5.565 ( 0.010 0.000 0.000) 0.010 6.415 ( -1.739 0.000 0.000) 1.739 6.415 ( 1.739 0.000 0.000) 1.739 6.477 ( -1.987 0.000 0.000) 1.987 6.477 ( 1.987 0.000 0.000) 1.987 6.559 ( -0.622 0.000 0.000) 0.622 6.559 ( 0.622 0.000 0.000) 0.622 6.885 ( -0.464 0.000 0.000) 0.464 6.885 ( 0.464 0.000 0.000) 0.464 7.024 ( -1.984 0.000 0.000) 1.984 7.024 ( 1.984 0.000 0.000) 1.984 7.197 ( -1.373 0.000 0.000) 1.373 7.197 ( 1.373 0.000 0.000) 1.373 9.036 ( -0.395 0.000 0.000) 0.395 9.036 ( 0.395 0.000 0.000) 0.395 9.106 ( -1.291 0.000 0.000) 1.291 9.106 ( 1.291 0.000 0.000) 1.291 9.321 ( -0.546 0.000 0.000) 0.546 9.321 ( 0.546 0.000 0.000) 0.546 9.346 ( -3.376 0.000 0.000) 3.376 9.346 ( 3.376 0.000 0.000) 3.376 9.386 ( -0.071 0.000 0.000) 0.071 9.386 ( 0.071 0.000 0.000) 0.071 9.450 ( -1.935 0.000 0.000) 1.935 9.450 ( 1.935 0.000 0.000) 1.935 9.841 ( -0.511 0.000 0.000) 0.511 9.841 ( 0.511 0.000 0.000) 0.511 9.939 ( -0.325 0.000 0.000) 0.325 9.939 ( 0.325 0.000 0.000) 0.325 30.827 ( -3.803 0.000 0.000) 3.803 30.827 ( 3.803 0.000 0.000) 3.803 30.944 ( -1.266 0.000 0.000) 1.266 30.944 ( 1.266 0.000 0.000) 1.266 ======================= Grid point 5 (4/36) ======================= q-point: ( 0.00 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.71e-05 2.71e-05 2.71e-05 2.71e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.307 ( 0.000 15.055 0.000) 15.055 0.316 ( 0.000 15.463 0.000) 15.463 0.533 ( 0.000 25.762 0.000) 25.762 0.827 ( 0.000 -0.693 0.000) 0.693 0.839 ( 0.000 -1.628 0.000) 1.628 0.854 ( 0.000 -5.465 0.000) 5.465 1.009 ( 0.000 -3.983 0.000) 3.983 1.032 ( 0.000 -5.453 0.000) 5.453 1.053 ( 0.000 -9.944 0.000) 9.944 1.147 ( 0.000 -3.884 0.000) 3.884 1.228 ( 0.000 -2.921 0.000) 2.921 1.235 ( 0.000 5.183 0.000) 5.183 1.345 ( 0.000 -1.827 0.000) 1.827 1.382 ( 0.000 6.101 0.000) 6.101 1.433 ( 0.000 5.518 0.000) 5.518 1.439 ( 0.000 -2.457 0.000) 2.457 1.494 ( 0.000 5.296 0.000) 5.296 1.536 ( 0.000 6.501 0.000) 6.501 1.582 ( 0.000 -3.531 0.000) 3.531 1.620 ( 0.000 4.380 0.000) 4.380 1.625 ( 0.000 -7.332 0.000) 7.332 1.710 ( 0.000 3.490 0.000) 3.490 1.730 ( 0.000 -1.611 0.000) 1.611 1.947 ( 0.000 -3.790 0.000) 3.790 2.002 ( 0.000 -1.068 0.000) 1.068 2.100 ( 0.000 2.940 0.000) 2.940 2.112 ( 0.000 1.303 0.000) 1.303 2.112 ( 0.000 0.013 0.000) 0.013 2.238 ( 0.000 2.971 0.000) 2.971 2.259 ( 0.000 -0.876 0.000) 0.876 2.283 ( 0.000 1.969 0.000) 1.969 2.287 ( 0.000 1.003 0.000) 1.003 2.312 ( 0.000 -3.887 0.000) 3.887 2.428 ( 0.000 -0.785 0.000) 0.785 2.453 ( 0.000 0.793 0.000) 0.793 2.482 ( 0.000 -0.680 0.000) 0.680 2.548 ( 0.000 -0.377 0.000) 0.377 2.552 ( 0.000 2.526 0.000) 2.526 2.640 ( 0.000 0.263 0.000) 0.263 2.666 ( 0.000 -4.220 0.000) 4.220 2.799 ( 0.000 1.166 0.000) 1.166 2.834 ( 0.000 2.800 0.000) 2.800 2.874 ( 0.000 1.673 0.000) 1.673 3.006 ( 0.000 -3.815 0.000) 3.815 3.076 ( 0.000 -1.468 0.000) 1.468 3.161 ( 0.000 -4.644 0.000) 4.644 3.231 ( 0.000 -0.904 0.000) 0.904 3.273 ( 0.000 -1.630 0.000) 1.630 3.383 ( 0.000 -0.419 0.000) 0.419 3.423 ( 0.000 3.313 0.000) 3.313 3.493 ( 0.000 -2.878 0.000) 2.878 3.595 ( 0.000 -1.944 0.000) 1.944 3.637 ( 0.000 -0.977 0.000) 0.977 3.662 ( 0.000 0.585 0.000) 0.585 3.683 ( 0.000 0.581 0.000) 0.581 3.693 ( 0.000 1.218 0.000) 1.218 3.726 ( 0.000 1.900 0.000) 1.900 3.754 ( 0.000 -1.642 0.000) 1.642 3.863 ( 0.000 0.088 0.000) 0.088 3.868 ( 0.000 0.447 0.000) 0.447 4.298 ( 0.000 2.595 0.000) 2.595 4.315 ( 0.000 3.265 0.000) 3.265 4.375 ( 0.000 2.436 0.000) 2.436 4.501 ( 0.000 -2.467 0.000) 2.467 4.527 ( 0.000 -2.670 0.000) 2.670 4.549 ( 0.000 -1.946 0.000) 1.946 4.613 ( 0.000 0.329 0.000) 0.329 4.671 ( 0.000 -2.583 0.000) 2.583 5.278 ( 0.000 -0.533 0.000) 0.533 5.339 ( 0.000 0.238 0.000) 0.238 5.353 ( 0.000 -0.108 0.000) 0.108 5.367 ( 0.000 -2.016 0.000) 2.016 5.419 ( 0.000 0.956 0.000) 0.956 5.426 ( 0.000 2.240 0.000) 2.240 5.477 ( 0.000 -0.472 0.000) 0.472 5.544 ( 0.000 -1.561 0.000) 1.561 6.394 ( 0.000 0.188 0.000) 0.188 6.408 ( 0.000 -0.115 0.000) 0.115 6.470 ( 0.000 0.105 0.000) 0.105 6.470 ( 0.000 0.090 0.000) 0.090 6.583 ( 0.000 3.521 0.000) 3.521 6.856 ( 0.000 -2.935 0.000) 2.935 6.856 ( 0.000 -0.495 0.000) 0.495 6.869 ( 0.000 -0.231 0.000) 0.231 6.976 ( 0.000 0.408 0.000) 0.408 7.008 ( 0.000 -0.369 0.000) 0.369 7.088 ( 0.000 1.710 0.000) 1.710 7.216 ( 0.000 -1.490 0.000) 1.490 9.034 ( 0.000 0.768 0.000) 0.768 9.051 ( 0.000 0.615 0.000) 0.615 9.089 ( 0.000 0.178 0.000) 0.178 9.115 ( 0.000 -1.128 0.000) 1.128 9.225 ( 0.000 0.321 0.000) 0.321 9.272 ( 0.000 -2.681 0.000) 2.681 9.283 ( 0.000 -1.880 0.000) 1.880 9.299 ( 0.000 -4.543 0.000) 4.543 9.441 ( 0.000 4.428 0.000) 4.428 9.495 ( 0.000 3.703 0.000) 3.703 9.531 ( 0.000 2.009 0.000) 2.009 9.719 ( 0.000 -2.940 0.000) 2.940 9.819 ( 0.000 1.038 0.000) 1.038 9.851 ( 0.000 2.009 0.000) 2.009 9.914 ( 0.000 -1.034 0.000) 1.034 9.940 ( 0.000 -0.195 0.000) 0.195 30.743 ( 0.000 0.753 0.000) 0.753 30.796 ( 0.000 -0.457 0.000) 0.457 30.914 ( 0.000 -0.311 0.000) 0.311 30.959 ( 0.000 -1.401 0.000) 1.401 ======================= Grid point 6 (5/36) ======================= q-point: ( 0.25 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.71e-05 2.71e-05 2.71e-05 2.71e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 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| 0.374 ( 7.562 10.848 0.000) 13.224 0.392 ( 7.773 10.571 0.000) 13.121 0.713 ( 6.160 11.184 0.000) 12.769 0.727 ( 2.057 8.903 0.000) 9.138 0.776 ( -8.996 -4.652 0.000) 10.128 0.911 ( 3.455 -2.971 0.000) 4.557 0.957 ( -0.147 -2.458 0.000) 2.462 1.097 ( 5.692 -5.829 0.000) 8.147 1.112 ( 2.970 -7.341 0.000) 7.919 1.210 ( 1.980 -5.438 0.000) 5.788 1.228 ( -0.444 -1.208 0.000) 1.287 1.267 ( 2.991 4.603 0.000) 5.490 1.296 ( -4.501 6.270 0.000) 7.718 1.297 ( -4.015 -2.203 0.000) 4.580 1.402 ( -3.087 -0.989 0.000) 3.242 1.429 ( -3.795 4.127 0.000) 5.607 1.478 ( 2.014 5.746 0.000) 6.089 1.575 ( 2.301 4.990 0.000) 5.495 1.589 ( -1.859 -2.546 0.000) 3.152 1.599 ( 1.193 -2.282 0.000) 2.575 1.658 ( -0.949 -0.138 0.000) 0.959 1.700 ( -2.858 -1.986 0.000) 3.481 1.730 ( 4.314 1.856 0.000) 4.696 1.910 ( -3.498 -1.920 0.000) 3.990 2.079 ( 4.035 -3.296 0.000) 5.210 2.090 ( 0.547 -1.163 0.000) 1.285 2.135 ( 3.286 1.484 0.000) 3.605 2.172 ( 2.639 0.500 0.000) 2.686 2.236 ( -0.510 0.950 0.000) 1.078 2.265 ( -1.555 -0.089 0.000) 1.558 2.268 ( 1.720 0.068 0.000) 1.722 2.306 ( 1.464 1.432 0.000) 2.048 2.309 ( -0.352 -2.893 0.000) 2.915 2.406 ( -2.071 -0.029 0.000) 2.071 2.448 ( -2.486 -0.106 0.000) 2.488 2.451 ( -0.422 1.002 0.000) 1.087 2.487 ( -4.103 4.301 0.000) 5.944 2.523 ( -2.635 3.461 0.000) 4.350 2.654 ( 0.949 0.656 0.000) 1.154 2.670 ( 0.089 -1.075 0.000) 1.078 2.824 ( 2.368 1.244 0.000) 2.675 2.888 ( 0.554 1.275 0.000) 1.391 2.892 ( 4.216 1.126 0.000) 4.364 3.002 ( -1.029 -3.539 0.000) 3.686 3.061 ( -0.668 -1.383 0.000) 1.536 3.079 ( -5.630 6.531 0.000) 8.623 3.169 ( 0.586 -3.504 0.000) 3.552 3.248 ( -3.026 -1.180 0.000) 3.248 3.418 ( -0.251 2.173 0.000) 2.187 3.431 ( 1.169 -4.259 0.000) 4.416 3.509 ( 1.932 -2.816 0.000) 3.415 3.585 ( -1.084 -1.981 0.000) 2.258 3.622 ( -0.783 0.673 0.000) 1.032 3.654 ( -0.506 0.479 0.000) 0.697 3.655 ( -0.559 0.421 0.000) 0.700 3.669 ( -1.447 0.083 0.000) 1.450 3.732 ( 0.758 1.519 0.000) 1.697 3.778 ( 2.213 -1.448 0.000) 2.644 3.832 ( -2.795 0.846 0.000) 2.920 3.860 ( -1.140 -0.387 0.000) 1.204 4.304 ( 0.512 3.165 0.000) 3.206 4.314 ( -0.143 3.275 0.000) 3.278 4.390 ( 1.721 1.727 0.000) 2.438 4.490 ( -1.491 -2.258 0.000) 2.706 4.533 ( 0.076 -1.719 0.000) 1.721 4.566 ( -2.773 0.872 0.000) 2.907 4.702 ( 7.215 -10.710 0.000) 12.913 4.717 ( 2.884 -3.782 0.000) 4.756 5.282 ( 0.439 -0.553 0.000) 0.706 5.316 ( -1.441 0.244 0.000) 1.461 5.355 ( 0.099 -0.652 0.000) 0.659 5.365 ( -0.252 -1.979 0.000) 1.995 5.420 ( 0.105 1.329 0.000) 1.333 5.425 ( -0.126 2.231 0.000) 2.235 5.506 ( 1.840 -2.259 0.000) 2.914 5.541 ( -0.319 -1.755 0.000) 1.784 6.396 ( 0.621 0.395 0.000) 0.736 6.426 ( 1.462 -0.603 0.000) 1.581 6.451 ( -1.539 0.173 0.000) 1.548 6.469 ( -0.436 -0.578 0.000) 0.724 6.597 ( 1.413 4.022 0.000) 4.263 6.724 ( -6.553 6.248 0.000) 9.055 6.858 ( 0.161 -3.095 0.000) 3.099 6.866 ( -0.245 -0.907 0.000) 0.939 6.996 ( 1.936 0.772 0.000) 2.084 7.074 ( -1.404 1.611 0.000) 2.137 7.109 ( 4.556 -3.744 0.000) 5.897 7.203 ( -1.255 -1.660 0.000) 2.080 9.030 ( 0.048 0.517 0.000) 0.519 9.047 ( -0.389 0.500 0.000) 0.634 9.089 ( 0.001 -0.201 0.000) 0.201 9.108 ( -0.787 -1.576 0.000) 1.761 9.245 ( 1.741 -0.600 0.000) 1.842 9.274 ( 0.115 -2.693 0.000) 2.695 9.290 ( 0.508 -2.217 0.000) 2.274 9.300 ( -0.005 -3.872 0.000) 3.872 9.445 ( 0.498 4.262 0.000) 4.291 9.485 ( -1.030 3.815 0.000) 3.952 9.521 ( -0.748 2.458 0.000) 2.569 9.580 ( -6.540 5.117 0.000) 8.305 9.853 ( 0.164 1.861 0.000) 1.868 9.854 ( 0.694 0.315 0.000) 0.762 9.921 ( 0.692 -0.920 0.000) 1.151 9.939 ( -0.103 -0.310 0.000) 0.327 30.768 ( 2.561 0.629 0.000) 2.637 30.858 ( 3.868 -3.260 0.000) 5.058 30.890 ( -2.468 -0.127 0.000) 2.471 30.947 ( -1.201 -1.624 0.000) 2.020 ======================= Grid point 7 (6/36) ======================= q-point: (-0.50 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.71e-05 2.71e-05 2.71e-05 2.71e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.539 ( -0.045 2.651 0.000) 2.651 0.539 ( 0.045 2.651 0.000) 2.651 0.594 ( -2.340 3.849 0.000) 4.504 0.594 ( 2.340 3.849 0.000) 4.504 0.941 ( -2.950 -0.737 0.000) 3.041 0.941 ( 2.950 -0.737 0.000) 3.041 1.033 ( -13.062 9.248 0.000) 16.004 1.033 ( 13.062 9.248 0.000) 16.004 1.186 ( -0.332 -9.447 0.000) 9.453 1.186 ( 0.332 -9.447 0.000) 9.453 1.212 ( -1.932 -0.721 0.000) 2.062 1.212 ( 1.932 -0.721 0.000) 2.062 1.329 ( -0.634 2.497 0.000) 2.577 1.329 ( 0.634 2.497 0.000) 2.577 1.357 ( -1.766 0.504 0.000) 1.836 1.357 ( 1.766 0.504 0.000) 1.836 1.529 ( -3.521 2.327 0.000) 4.220 1.529 ( 3.521 2.327 0.000) 4.220 1.619 ( -2.322 2.420 0.000) 3.353 1.619 ( 2.322 2.420 0.000) 3.353 1.642 ( -2.833 -2.660 0.000) 3.887 1.642 ( 2.833 -2.660 0.000) 3.887 1.828 ( -5.001 -0.229 0.000) 5.006 1.828 ( 5.001 -0.229 0.000) 5.006 2.107 ( -0.415 -1.916 0.000) 1.961 2.107 ( 0.415 -1.916 0.000) 1.961 2.188 ( -1.365 0.399 0.000) 1.422 2.188 ( 1.365 0.399 0.000) 1.422 2.238 ( -1.022 -1.001 0.000) 1.431 2.238 ( 1.022 -1.001 0.000) 1.431 2.295 ( -0.987 -2.933 0.000) 3.095 2.295 ( 0.987 -2.933 0.000) 3.095 2.355 ( -3.462 3.093 0.000) 4.642 2.355 ( 3.462 3.093 0.000) 4.642 2.422 ( -0.324 2.361 0.000) 2.383 2.422 ( 0.324 2.361 0.000) 2.383 2.476 ( -1.737 3.901 0.000) 4.270 2.476 ( 1.737 3.901 0.000) 4.270 2.667 ( -0.402 1.165 0.000) 1.232 2.667 ( 0.402 1.165 0.000) 1.232 2.872 ( -2.131 1.064 0.000) 2.382 2.872 ( 2.131 1.064 0.000) 2.382 2.959 ( -3.005 -1.690 0.000) 3.448 2.959 ( 3.005 -1.690 0.000) 3.448 3.055 ( -0.610 0.721 0.000) 0.945 3.055 ( 0.610 0.721 0.000) 0.945 3.191 ( -2.245 -1.621 0.000) 2.769 3.191 ( 2.245 -1.621 0.000) 2.769 3.425 ( -0.880 -1.243 0.000) 1.523 3.425 ( 0.880 -1.243 0.000) 1.523 3.554 ( -2.207 -2.492 0.000) 3.329 3.554 ( 2.207 -2.492 0.000) 3.329 3.635 ( -1.696 -0.242 0.000) 1.713 3.635 ( 1.696 -0.242 0.000) 1.713 3.649 ( -0.015 0.239 0.000) 0.240 3.649 ( 0.015 0.239 0.000) 0.240 3.771 ( -3.126 1.094 0.000) 3.312 3.771 ( 3.126 1.094 0.000) 3.312 3.825 ( -2.386 -0.992 0.000) 2.583 3.825 ( 2.386 -0.992 0.000) 2.583 4.311 ( -0.192 3.354 0.000) 3.360 4.311 ( 0.192 3.354 0.000) 3.360 4.440 ( -3.226 0.098 0.000) 3.227 4.440 ( 3.226 0.098 0.000) 3.227 4.537 ( -0.519 -0.542 0.000) 0.751 4.537 ( 0.519 -0.542 0.000) 0.751 4.754 ( -0.477 -6.859 0.000) 6.875 4.754 ( 0.477 -6.859 0.000) 6.875 5.294 ( -0.871 -0.402 0.000) 0.960 5.294 ( 0.871 -0.402 0.000) 0.960 5.359 ( -0.296 -1.549 0.000) 1.578 5.359 ( 0.296 -1.549 0.000) 1.578 5.422 ( -0.108 1.937 0.000) 1.940 5.422 ( 0.108 1.937 0.000) 1.940 5.531 ( -0.845 -2.232 0.000) 2.387 5.531 ( 0.845 -2.232 0.000) 2.387 6.419 ( -1.623 0.368 0.000) 1.664 6.419 ( 1.623 0.368 0.000) 1.664 6.453 ( -1.226 -0.998 0.000) 1.581 6.453 ( 1.226 -0.998 0.000) 1.581 6.638 ( -3.080 5.315 0.000) 6.143 6.638 ( 3.080 5.315 0.000) 6.143 6.862 ( -0.235 -2.128 0.000) 2.141 6.862 ( 0.235 -2.128 0.000) 2.141 7.038 ( -2.268 1.302 0.000) 2.616 7.038 ( 2.268 1.302 0.000) 2.616 7.170 ( -2.328 -2.358 0.000) 3.313 7.170 ( 2.328 -2.358 0.000) 3.313 9.038 ( -0.565 0.298 0.000) 0.638 9.038 ( 0.565 0.298 0.000) 0.638 9.093 ( -0.546 -0.994 0.000) 1.134 9.093 ( 0.546 -0.994 0.000) 1.134 9.271 ( -0.664 -2.207 0.000) 2.304 9.271 ( 0.664 -2.207 0.000) 2.304 9.297 ( -0.254 -2.697 0.000) 2.709 9.297 ( 0.254 -2.697 0.000) 2.709 9.462 ( -1.227 3.984 0.000) 4.169 9.462 ( 1.227 3.984 0.000) 4.169 9.517 ( -0.847 3.969 0.000) 4.059 9.517 ( 0.847 3.969 0.000) 4.059 9.856 ( -0.145 1.374 0.000) 1.382 9.856 ( 0.145 1.374 0.000) 1.382 9.934 ( -0.510 -0.588 0.000) 0.778 9.934 ( 0.510 -0.588 0.000) 0.778 30.830 ( -3.551 0.281 0.000) 3.562 30.830 ( 3.551 0.281 0.000) 3.562 30.914 ( -2.257 -2.382 0.000) 3.281 30.914 ( 2.257 -2.382 0.000) 3.281 ======================= Grid point 10 (7/36) ======================= q-point: ( 0.00 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.71e-05 2.71e-05 2.71e-05 2.71e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.594 ( 0.000 13.167 0.000) 13.167 0.612 ( 0.000 13.909 0.000) 13.909 0.768 ( 0.000 -2.970 0.000) 2.970 0.812 ( 0.000 -0.864 0.000) 0.864 0.815 ( 0.000 -0.593 0.000) 0.593 0.866 ( 0.000 -10.486 0.000) 10.486 0.872 ( 0.000 -6.700 0.000) 6.700 0.874 ( 0.000 -8.093 0.000) 8.093 1.013 ( 0.000 21.680 0.000) 21.680 1.114 ( 0.000 0.828 0.000) 0.828 1.160 ( 0.000 -3.322 0.000) 3.322 1.340 ( 0.000 1.115 0.000) 1.115 1.340 ( 0.000 1.553 0.000) 1.553 1.373 ( 0.000 -6.955 0.000) 6.955 1.427 ( 0.000 -6.135 0.000) 6.135 1.491 ( 0.000 -5.268 0.000) 5.268 1.514 ( 0.000 5.758 0.000) 5.758 1.538 ( 0.000 3.320 0.000) 3.320 1.577 ( 0.000 2.995 0.000) 2.995 1.642 ( 0.000 -0.395 0.000) 0.395 1.701 ( 0.000 3.512 0.000) 3.512 1.704 ( 0.000 3.620 0.000) 3.620 1.750 ( 0.000 -0.423 0.000) 0.423 1.837 ( 0.000 -6.865 0.000) 6.865 2.025 ( 0.000 4.038 0.000) 4.038 2.121 ( 0.000 -3.141 0.000) 3.141 2.134 ( 0.000 1.346 0.000) 1.346 2.140 ( 0.000 0.972 0.000) 0.972 2.241 ( 0.000 -0.582 0.000) 0.582 2.248 ( 0.000 -0.939 0.000) 0.939 2.265 ( 0.000 1.276 0.000) 1.276 2.307 ( 0.000 -0.649 0.000) 0.649 2.348 ( 0.000 4.372 0.000) 4.372 2.417 ( 0.000 0.406 0.000) 0.406 2.434 ( 0.000 -3.744 0.000) 3.744 2.446 ( 0.000 -1.586 0.000) 1.586 2.554 ( 0.000 1.202 0.000) 1.202 2.594 ( 0.000 -2.812 0.000) 2.812 2.622 ( 0.000 3.227 0.000) 3.227 2.650 ( 0.000 0.249 0.000) 0.249 2.831 ( 0.000 1.835 0.000) 1.835 2.858 ( 0.000 -0.411 0.000) 0.411 2.914 ( 0.000 1.836 0.000) 1.836 2.942 ( 0.000 -1.926 0.000) 1.926 3.039 ( 0.000 -1.478 0.000) 1.478 3.061 ( 0.000 -4.115 0.000) 4.115 3.219 ( 0.000 -0.017 0.000) 0.017 3.236 ( 0.000 -1.643 0.000) 1.643 3.390 ( 0.000 1.316 0.000) 1.316 3.433 ( 0.000 -2.818 0.000) 2.818 3.491 ( 0.000 3.153 0.000) 3.153 3.548 ( 0.000 -2.608 0.000) 2.608 3.640 ( 0.000 1.204 0.000) 1.204 3.678 ( 0.000 -2.233 0.000) 2.233 3.679 ( 0.000 0.927 0.000) 0.927 3.690 ( 0.000 -0.037 0.000) 0.037 3.747 ( 0.000 0.611 0.000) 0.611 3.750 ( 0.000 0.507 0.000) 0.507 3.867 ( 0.000 0.364 0.000) 0.364 3.873 ( 0.000 -0.054 0.000) 0.054 4.369 ( 0.000 4.208 0.000) 4.208 4.389 ( 0.000 3.560 0.000) 3.560 4.434 ( 0.000 3.237 0.000) 3.237 4.449 ( 0.000 -2.631 0.000) 2.631 4.455 ( 0.000 -4.199 0.000) 4.199 4.498 ( 0.000 -3.024 0.000) 3.024 4.611 ( 0.000 -0.301 0.000) 0.301 4.622 ( 0.000 -1.746 0.000) 1.746 5.281 ( 0.000 1.047 0.000) 1.047 5.318 ( 0.000 -2.458 0.000) 2.458 5.344 ( 0.000 0.312 0.000) 0.312 5.350 ( 0.000 -0.232 0.000) 0.232 5.442 ( 0.000 1.183 0.000) 1.183 5.463 ( 0.000 -0.907 0.000) 0.907 5.473 ( 0.000 2.193 0.000) 2.193 5.511 ( 0.000 -1.718 0.000) 1.718 6.399 ( 0.000 0.298 0.000) 0.298 6.405 ( 0.000 -0.214 0.000) 0.214 6.472 ( 0.000 0.074 0.000) 0.074 6.472 ( 0.000 0.047 0.000) 0.047 6.670 ( 0.000 4.887 0.000) 4.887 6.770 ( 0.000 -4.866 0.000) 4.866 6.858 ( 0.000 0.185 0.000) 0.185 6.863 ( 0.000 -0.307 0.000) 0.307 6.986 ( 0.000 0.603 0.000) 0.603 6.999 ( 0.000 -0.584 0.000) 0.584 7.129 ( 0.000 2.300 0.000) 2.300 7.176 ( 0.000 -2.301 0.000) 2.301 9.055 ( 0.000 1.370 0.000) 1.370 9.069 ( 0.000 1.099 0.000) 1.099 9.086 ( 0.000 -1.591 0.000) 1.591 9.088 ( 0.000 -0.528 0.000) 0.528 9.229 ( 0.000 -1.272 0.000) 1.272 9.232 ( 0.000 -1.792 0.000) 1.792 9.235 ( 0.000 0.668 0.000) 0.668 9.252 ( 0.000 -1.151 0.000) 1.151 9.539 ( 0.000 5.169 0.000) 5.169 9.548 ( 0.000 1.506 0.000) 1.506 9.557 ( 0.000 0.492 0.000) 0.492 9.640 ( 0.000 -4.711 0.000) 4.711 9.848 ( 0.000 1.763 0.000) 1.763 9.885 ( 0.000 -1.780 0.000) 1.780 9.896 ( 0.000 2.153 0.000) 2.153 9.929 ( 0.000 -1.025 0.000) 1.025 30.762 ( 0.000 1.070 0.000) 1.070 30.782 ( 0.000 -0.887 0.000) 0.887 30.912 ( 0.000 0.282 0.000) 0.282 30.929 ( 0.000 -1.326 0.000) 1.326 ======================= Grid point 11 (8/36) ======================= q-point: ( 0.25 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.71e-05 2.71e-05 2.71e-05 2.71e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 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| 0.620 ( 2.539 11.275 0.000) 11.557 0.643 ( 2.345 13.997 0.000) 14.192 0.759 ( -1.370 2.308 0.000) 2.684 0.770 ( -2.710 3.358 0.000) 4.315 0.837 ( 0.775 -4.179 0.000) 4.250 0.844 ( -0.556 -7.098 0.000) 7.120 0.916 ( 3.878 -11.152 0.000) 11.807 0.926 ( 2.959 -9.537 0.000) 9.986 1.090 ( 7.424 16.556 0.000) 18.144 1.152 ( 3.248 -0.039 0.000) 3.248 1.183 ( 2.503 -2.581 0.000) 3.595 1.276 ( -3.682 -1.091 0.000) 3.840 1.357 ( 0.204 0.662 0.000) 0.693 1.384 ( 1.118 1.494 0.000) 1.866 1.448 ( -5.002 7.016 0.000) 8.616 1.462 ( 2.604 -7.258 0.000) 7.711 1.511 ( 2.245 -5.254 0.000) 5.714 1.521 ( -3.321 2.193 0.000) 3.979 1.565 ( -1.642 2.436 0.000) 2.938 1.623 ( -1.716 -2.316 0.000) 2.882 1.697 ( -0.430 5.374 0.000) 5.391 1.709 ( -0.185 3.633 0.000) 3.638 1.759 ( 1.414 -0.546 0.000) 1.516 1.829 ( -0.967 -6.096 0.000) 6.172 2.062 ( 2.855 2.296 0.000) 3.664 2.108 ( -0.965 2.622 0.000) 2.794 2.141 ( 1.710 -3.586 0.000) 3.973 2.164 ( 0.899 -1.925 0.000) 2.125 2.233 ( -0.607 -0.093 0.000) 0.614 2.243 ( -1.720 1.729 0.000) 2.439 2.244 ( -0.223 -1.383 0.000) 1.401 2.288 ( -1.764 -1.372 0.000) 2.235 2.369 ( 1.849 3.527 0.000) 3.982 2.414 ( -0.332 1.203 0.000) 1.248 2.427 ( -0.310 -2.056 0.000) 2.080 2.447 ( -0.251 -1.427 0.000) 1.449 2.552 ( 0.354 3.149 0.000) 3.169 2.613 ( -1.221 4.509 0.000) 4.672 2.619 ( 2.204 -3.349 0.000) 4.009 2.664 ( 0.870 -0.365 0.000) 0.943 2.860 ( 2.759 2.194 0.000) 3.525 2.897 ( 3.265 -0.963 0.000) 3.404 2.918 ( 0.238 1.429 0.000) 1.448 2.943 ( 0.345 -1.832 0.000) 1.864 3.031 ( 0.097 -0.586 0.000) 0.594 3.074 ( 0.979 -4.657 0.000) 4.759 3.157 ( -5.543 2.122 0.000) 5.936 3.202 ( -3.644 -2.718 0.000) 4.546 3.407 ( 1.671 1.363 0.000) 2.157 3.452 ( 2.039 -2.716 0.000) 3.396 3.478 ( -1.325 3.292 0.000) 3.549 3.539 ( -1.136 -2.664 0.000) 2.896 3.634 ( -0.827 0.994 0.000) 1.293 3.656 ( -1.354 -0.745 0.000) 1.546 3.662 ( -1.399 0.401 0.000) 1.455 3.669 ( -1.979 -0.162 0.000) 1.985 3.751 ( 0.723 0.413 0.000) 0.833 3.757 ( 1.782 -0.501 0.000) 1.851 3.847 ( -2.368 0.481 0.000) 2.416 3.853 ( -1.820 -0.261 0.000) 1.839 4.380 ( 0.746 4.045 0.000) 4.113 4.388 ( -0.085 3.590 0.000) 3.591 4.428 ( 0.174 0.971 0.000) 0.987 4.446 ( -0.321 -2.303 0.000) 2.325 4.493 ( 2.101 -1.167 0.000) 2.403 4.546 ( 4.531 -5.402 0.000) 7.051 4.581 ( -2.103 1.292 0.000) 2.468 4.634 ( 0.177 -3.859 0.000) 3.863 5.285 ( 0.409 0.967 0.000) 1.050 5.319 ( 0.094 -2.255 0.000) 2.257 5.326 ( -1.540 0.648 0.000) 1.671 5.340 ( -0.893 -0.773 0.000) 1.181 5.449 ( 0.644 1.419 0.000) 1.559 5.470 ( -0.303 2.094 0.000) 2.116 5.476 ( 1.021 -1.237 0.000) 1.604 5.507 ( -0.460 -1.693 0.000) 1.754 6.406 ( 0.805 0.519 0.000) 0.958 6.416 ( 1.047 -0.469 0.000) 1.147 6.457 ( -1.307 0.336 0.000) 1.349 6.463 ( -0.985 -0.261 0.000) 1.019 6.687 ( 1.707 4.731 0.000) 5.030 6.780 ( 1.017 -4.441 0.000) 4.556 6.803 ( -4.050 2.467 0.000) 4.742 6.841 ( -1.828 -1.548 0.000) 2.396 7.018 ( 2.753 1.409 0.000) 3.092 7.052 ( 3.903 -2.105 0.000) 4.435 7.114 ( -1.569 2.261 0.000) 2.752 7.161 ( -1.552 -2.377 0.000) 2.839 9.050 ( -0.328 1.314 0.000) 1.354 9.062 ( -0.614 0.944 0.000) 1.127 9.079 ( -0.571 -1.473 0.000) 1.580 9.080 ( -0.619 -0.713 0.000) 0.945 9.235 ( 0.660 -0.868 0.000) 1.091 9.243 ( 0.598 0.274 0.000) 0.658 9.243 ( 0.817 -1.667 0.000) 1.857 9.257 ( 0.253 -1.137 0.000) 1.164 9.532 ( -0.508 4.178 0.000) 4.209 9.541 ( -0.671 1.718 0.000) 1.844 9.553 ( -0.275 0.496 0.000) 0.567 9.599 ( -3.065 -1.984 0.000) 3.651 9.868 ( 1.351 1.130 0.000) 1.761 9.895 ( -0.216 2.005 0.000) 2.016 9.896 ( 1.017 -1.506 0.000) 1.817 9.926 ( -0.316 -1.086 0.000) 1.131 30.786 ( 2.374 1.112 0.000) 2.622 30.813 ( 2.777 -1.608 0.000) 3.209 30.892 ( -2.052 0.505 0.000) 2.113 30.913 ( -1.653 -1.534 0.000) 2.255 ======================= Grid point 12 (9/36) ======================= q-point: (-0.50 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.71e-05 2.71e-05 2.71e-05 2.71e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.667 ( -1.041 9.146 0.000) 9.205 0.667 ( 1.041 9.146 0.000) 9.205 0.732 ( -0.068 8.844 0.000) 8.844 0.732 ( 0.068 8.844 0.000) 8.844 0.843 ( -0.029 -6.715 0.000) 6.715 0.843 ( 0.029 -6.715 0.000) 6.715 0.960 ( -0.083 -12.041 0.000) 12.042 0.960 ( 0.083 -12.041 0.000) 12.042 1.213 ( -2.436 1.374 0.000) 2.797 1.213 ( 2.436 1.374 0.000) 2.797 1.217 ( -1.507 2.554 0.000) 2.966 1.217 ( 1.507 2.554 0.000) 2.966 1.354 ( -2.662 5.631 0.000) 6.229 1.354 ( 2.662 5.631 0.000) 6.229 1.444 ( -4.204 3.929 0.000) 5.754 1.444 ( 4.204 3.929 0.000) 5.754 1.512 ( -2.989 -3.461 0.000) 4.573 1.512 ( 2.989 -3.461 0.000) 4.573 1.572 ( -3.561 -4.528 0.000) 5.761 1.572 ( 3.561 -4.528 0.000) 5.761 1.697 ( -0.575 5.614 0.000) 5.643 1.697 ( 0.575 5.614 0.000) 5.643 1.798 ( -2.183 -3.499 0.000) 4.124 1.798 ( 2.183 -3.499 0.000) 4.124 2.098 ( -0.699 1.758 0.000) 1.892 2.098 ( 0.699 1.758 0.000) 1.892 2.166 ( -0.657 -3.937 0.000) 3.991 2.166 ( 0.657 -3.937 0.000) 3.991 2.225 ( -0.047 1.247 0.000) 1.248 2.225 ( 0.047 1.247 0.000) 1.248 2.254 ( -1.431 -1.337 0.000) 1.958 2.254 ( 1.431 -1.337 0.000) 1.958 2.401 ( -1.187 1.942 0.000) 2.276 2.401 ( 1.187 1.942 0.000) 2.276 2.433 ( -0.894 -0.930 0.000) 1.290 2.433 ( 0.894 -0.930 0.000) 1.290 2.577 ( -2.113 5.157 0.000) 5.574 2.577 ( 2.113 5.157 0.000) 5.574 2.660 ( -1.568 -2.506 0.000) 2.956 2.660 ( 1.568 -2.506 0.000) 2.956 2.910 ( -1.650 2.527 0.000) 3.018 2.910 ( 1.650 2.527 0.000) 3.018 2.943 ( -0.959 -0.468 0.000) 1.067 2.943 ( 0.959 -0.468 0.000) 1.067 3.062 ( -3.284 0.721 0.000) 3.362 3.062 ( 3.284 0.721 0.000) 3.362 3.118 ( -4.185 -4.578 0.000) 6.202 3.118 ( 4.185 -4.578 0.000) 6.202 3.445 ( -2.067 2.664 0.000) 3.372 3.445 ( 2.067 2.664 0.000) 3.372 3.501 ( -2.681 -2.741 0.000) 3.834 3.501 ( 2.681 -2.741 0.000) 3.834 3.633 ( -1.188 0.251 0.000) 1.215 3.633 ( 1.188 0.251 0.000) 1.215 3.644 ( -0.200 -0.631 0.000) 0.662 3.644 ( 0.200 -0.631 0.000) 0.662 3.790 ( -3.061 0.800 0.000) 3.164 3.790 ( 3.061 0.800 0.000) 3.164 3.806 ( -2.907 -0.839 0.000) 3.025 3.806 ( 2.907 -0.839 0.000) 3.025 4.387 ( -0.058 3.670 0.000) 3.670 4.387 ( 0.058 3.670 0.000) 3.670 4.438 ( -0.589 -1.004 0.000) 1.164 4.438 ( 0.589 -1.004 0.000) 1.164 4.537 ( -2.486 1.493 0.000) 2.900 4.537 ( 2.486 1.493 0.000) 2.900 4.616 ( -2.305 -6.014 0.000) 6.441 4.616 ( 2.305 -6.014 0.000) 6.441 5.299 ( -1.103 0.844 0.000) 1.389 5.299 ( 1.103 0.844 0.000) 1.389 5.325 ( -0.586 -1.633 0.000) 1.735 5.325 ( 0.586 -1.633 0.000) 1.735 5.461 ( -0.562 1.807 0.000) 1.892 5.461 ( 0.562 1.807 0.000) 1.892 5.494 ( -0.865 -1.566 0.000) 1.789 5.494 ( 0.865 -1.566 0.000) 1.789 6.429 ( -1.477 0.557 0.000) 1.578 6.429 ( 1.477 0.557 0.000) 1.578 6.440 ( -1.340 -0.535 0.000) 1.443 6.440 ( 1.340 -0.535 0.000) 1.443 6.733 ( -3.129 4.118 0.000) 5.172 6.733 ( 3.129 4.118 0.000) 5.172 6.807 ( -1.710 -3.252 0.000) 3.674 6.807 ( 1.710 -3.252 0.000) 3.674 7.072 ( -2.708 2.057 0.000) 3.401 7.072 ( 2.708 2.057 0.000) 3.401 7.119 ( -2.927 -2.523 0.000) 3.864 7.119 ( 2.927 -2.523 0.000) 3.864 9.051 ( -0.440 0.977 0.000) 1.072 9.051 ( 0.440 0.977 0.000) 1.072 9.072 ( -0.044 -1.090 0.000) 1.090 9.072 ( 0.044 -1.090 0.000) 1.090 9.247 ( -0.317 -0.361 0.000) 0.480 9.247 ( 0.317 -0.361 0.000) 0.480 9.256 ( -0.398 -1.269 0.000) 1.330 9.256 ( 0.398 -1.269 0.000) 1.330 9.529 ( -0.316 2.611 0.000) 2.630 9.529 ( 0.316 2.611 0.000) 2.630 9.558 ( -1.048 0.050 0.000) 1.049 9.558 ( 1.048 0.050 0.000) 1.049 9.887 ( -0.669 1.537 0.000) 1.677 9.887 ( 0.669 1.537 0.000) 1.677 9.915 ( -0.857 -1.240 0.000) 1.508 9.915 ( 0.857 -1.240 0.000) 1.508 30.841 ( -3.092 0.932 0.000) 3.229 30.841 ( 3.092 0.932 0.000) 3.229 30.869 ( -2.834 -1.898 0.000) 3.411 30.869 ( 2.834 -1.898 0.000) 3.411 ======================= Grid point 25 (10/36) ======================= q-point: ( 0.00 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.71e-05 2.71e-05 2.71e-05 2.71e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.259 ( 0.000 0.000 11.875) 11.875 0.336 ( 0.000 0.000 15.722) 15.722 0.473 ( 0.000 0.000 19.958) 19.958 0.880 ( 0.000 0.000 1.350) 1.350 0.939 ( 0.000 0.000 1.438) 1.438 0.941 ( 0.000 0.000 7.083) 7.083 1.037 ( 0.000 0.000 -0.720) 0.720 1.074 ( 0.000 0.000 -0.789) 0.789 1.173 ( 0.000 0.000 -0.755) 0.755 1.215 ( 0.000 0.000 1.876) 1.876 1.273 ( 0.000 0.000 6.801) 6.801 1.297 ( 0.000 0.000 1.251) 1.251 1.333 ( 0.000 0.000 -0.342) 0.342 1.346 ( 0.000 0.000 -1.522) 1.522 1.359 ( 0.000 0.000 2.467) 2.467 1.407 ( 0.000 0.000 1.825) 1.825 1.553 ( 0.000 0.000 3.246) 3.246 1.554 ( 0.000 0.000 -0.559) 0.559 1.587 ( 0.000 0.000 7.146) 7.146 1.605 ( 0.000 0.000 -0.880) 0.880 1.660 ( 0.000 0.000 -2.652) 2.652 1.710 ( 0.000 0.000 4.315) 4.315 1.746 ( 0.000 0.000 0.184) 0.184 1.958 ( 0.000 0.000 -2.889) 2.889 2.023 ( 0.000 0.000 -3.360) 3.360 2.039 ( 0.000 0.000 0.768) 0.768 2.105 ( 0.000 0.000 0.554) 0.554 2.152 ( 0.000 0.000 0.488) 0.488 2.195 ( 0.000 0.000 -3.293) 3.293 2.218 ( 0.000 0.000 4.288) 4.288 2.288 ( 0.000 0.000 -4.784) 4.784 2.307 ( 0.000 0.000 1.177) 1.177 2.338 ( 0.000 0.000 0.567) 0.567 2.403 ( 0.000 0.000 -3.529) 3.529 2.424 ( 0.000 0.000 -0.658) 0.658 2.533 ( 0.000 0.000 3.037) 3.037 2.561 ( 0.000 0.000 2.059) 2.059 2.654 ( 0.000 0.000 1.157) 1.157 2.702 ( 0.000 0.000 -1.854) 1.854 2.746 ( 0.000 0.000 1.196) 1.196 2.764 ( 0.000 0.000 1.038) 1.038 2.812 ( 0.000 0.000 3.787) 3.787 2.854 ( 0.000 0.000 3.708) 3.708 2.886 ( 0.000 0.000 2.412) 2.412 3.078 ( 0.000 0.000 -0.742) 0.742 3.087 ( 0.000 0.000 2.447) 2.447 3.143 ( 0.000 0.000 -5.702) 5.702 3.303 ( 0.000 0.000 0.656) 0.656 3.401 ( 0.000 0.000 1.387) 1.387 3.503 ( 0.000 0.000 2.834) 2.834 3.548 ( 0.000 0.000 1.682) 1.682 3.601 ( 0.000 0.000 2.815) 2.815 3.607 ( 0.000 0.000 0.337) 0.337 3.672 ( 0.000 0.000 0.887) 0.887 3.679 ( 0.000 0.000 1.968) 1.968 3.700 ( 0.000 0.000 2.004) 2.004 3.750 ( 0.000 0.000 4.050) 4.050 3.777 ( 0.000 0.000 0.208) 0.208 3.889 ( 0.000 0.000 2.596) 2.596 3.923 ( 0.000 0.000 2.155) 2.155 4.287 ( 0.000 0.000 1.814) 1.814 4.294 ( 0.000 0.000 1.368) 1.368 4.402 ( 0.000 0.000 4.603) 4.603 4.531 ( 0.000 0.000 -0.136) 0.136 4.552 ( 0.000 0.000 -0.203) 0.203 4.570 ( 0.000 0.000 0.182) 0.182 4.711 ( 0.000 0.000 0.767) 0.767 4.940 ( 0.000 0.000 -2.184) 2.184 5.285 ( 0.000 0.000 -0.214) 0.214 5.323 ( 0.000 0.000 0.153) 0.153 5.341 ( 0.000 0.000 0.473) 0.473 5.356 ( 0.000 0.000 0.083) 0.083 5.376 ( 0.000 0.000 -1.081) 1.081 5.400 ( 0.000 0.000 -0.795) 0.795 5.487 ( 0.000 0.000 -0.927) 0.927 5.534 ( 0.000 0.000 -2.599) 2.599 6.393 ( 0.000 0.000 0.079) 0.079 6.464 ( 0.000 0.000 -0.451) 0.451 6.467 ( 0.000 0.000 -0.118) 0.118 6.516 ( 0.000 0.000 -1.325) 1.325 6.550 ( 0.000 0.000 0.449) 0.449 6.577 ( 0.000 0.000 0.171) 0.171 6.877 ( 0.000 0.000 0.453) 0.453 6.897 ( 0.000 0.000 0.232) 0.232 7.009 ( 0.000 0.000 3.159) 3.159 7.033 ( 0.000 0.000 1.872) 1.872 7.150 ( 0.000 0.000 1.300) 1.300 7.237 ( 0.000 0.000 0.475) 0.475 9.028 ( 0.000 0.000 0.157) 0.157 9.046 ( 0.000 0.000 0.056) 0.056 9.096 ( 0.000 0.000 0.782) 0.782 9.135 ( 0.000 0.000 0.642) 0.642 9.235 ( 0.000 0.000 1.247) 1.247 9.307 ( 0.000 0.000 -0.161) 0.161 9.314 ( 0.000 0.000 0.125) 0.125 9.331 ( 0.000 0.000 -0.435) 0.435 9.384 ( 0.000 0.000 0.141) 0.141 9.388 ( 0.000 0.000 0.126) 0.126 9.512 ( 0.000 0.000 0.996) 0.996 9.668 ( 0.000 0.000 -1.219) 1.219 9.802 ( 0.000 0.000 -0.646) 0.646 9.821 ( 0.000 0.000 -0.609) 0.609 9.912 ( 0.000 0.000 -1.285) 1.285 9.927 ( 0.000 0.000 -1.234) 1.234 30.737 ( 0.000 0.000 0.214) 0.214 30.799 ( 0.000 0.000 -0.192) 0.192 30.916 ( 0.000 0.000 -0.143) 0.143 31.041 ( 0.000 0.000 -1.852) 1.852 ======================= Grid point 26 (11/36) ======================= q-point: ( 0.25 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.71e-05 2.71e-05 2.71e-05 2.71e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 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| 0.405 ( 10.580 0.000 8.680) 13.685 0.449 ( 10.284 0.000 11.001) 15.060 0.615 ( 13.720 0.000 13.185) 19.029 0.775 ( -7.977 0.000 4.419) 9.119 0.902 ( -11.173 0.000 2.651) 11.484 0.960 ( 1.176 0.000 0.913) 1.489 0.994 ( 2.822 0.000 3.493) 4.490 1.139 ( 5.500 0.000 -0.132) 5.502 1.177 ( 2.869 0.000 -2.065) 3.535 1.214 ( -8.106 0.000 4.055) 9.064 1.284 ( -0.072 0.000 5.910) 5.910 1.286 ( 2.248 0.000 1.021) 2.469 1.308 ( -3.233 0.000 -2.080) 3.845 1.362 ( -1.058 0.000 0.853) 1.359 1.369 ( 6.189 0.000 0.082) 6.190 1.393 ( -2.142 0.000 1.657) 2.708 1.459 ( -3.542 0.000 2.547) 4.363 1.578 ( 1.215 0.000 7.575) 7.671 1.606 ( -1.710 0.000 -1.339) 2.172 1.625 ( 1.314 0.000 1.267) 1.826 1.683 ( 2.552 0.000 -2.912) 3.872 1.702 ( -2.368 0.000 4.251) 4.866 1.738 ( 1.047 0.000 0.886) 1.371 1.919 ( -3.767 0.000 -1.126) 3.932 2.010 ( 0.747 0.000 -3.616) 3.692 2.056 ( -0.092 0.000 -2.914) 2.916 2.120 ( 1.750 0.000 -1.116) 2.075 2.167 ( 0.634 0.000 -2.054) 2.150 2.221 ( 2.638 0.000 -1.925) 3.266 2.272 ( -1.195 0.000 -1.101) 1.625 2.275 ( 3.964 0.000 3.236) 5.117 2.284 ( -1.650 0.000 -2.749) 3.206 2.352 ( -0.651 0.000 1.160) 1.331 2.359 ( -3.011 0.000 -1.828) 3.522 2.407 ( -0.127 0.000 0.593) 0.607 2.506 ( -2.680 0.000 2.948) 3.984 2.535 ( -1.612 0.000 3.705) 4.040 2.607 ( -5.247 0.000 9.555) 10.901 2.656 ( 0.038 0.000 0.738) 0.739 2.668 ( -1.220 0.000 0.410) 1.287 2.834 ( 2.042 0.000 1.382) 2.466 2.865 ( 1.040 0.000 0.475) 1.144 2.892 ( 5.826 0.000 1.379) 5.987 2.966 ( 4.850 0.000 0.050) 4.850 3.057 ( -2.228 0.000 -0.505) 2.285 3.080 ( -0.992 0.000 0.968) 1.386 3.154 ( 1.138 0.000 -3.161) 3.360 3.267 ( -3.399 0.000 0.853) 3.504 3.438 ( 2.179 0.000 0.925) 2.368 3.483 ( -1.533 0.000 2.784) 3.178 3.553 ( 1.339 0.000 0.102) 1.343 3.618 ( 1.583 0.000 2.608) 3.051 3.621 ( -0.213 0.000 0.755) 0.784 3.660 ( -0.821 0.000 1.188) 1.444 3.674 ( -0.401 0.000 1.930) 1.971 3.697 ( -0.622 0.000 2.110) 2.200 3.754 ( 1.054 0.000 2.922) 3.106 3.806 ( 2.509 0.000 1.365) 2.856 3.860 ( -2.833 0.000 2.937) 4.080 3.899 ( -1.855 0.000 2.606) 3.199 4.288 ( 0.092 0.000 1.686) 1.688 4.293 ( -0.132 0.000 1.404) 1.410 4.419 ( 1.985 0.000 4.115) 4.569 4.534 ( 0.284 0.000 -0.143) 0.318 4.549 ( -0.338 0.000 -0.192) 0.389 4.551 ( -3.171 0.000 1.058) 3.343 4.748 ( 3.889 0.000 -0.334) 3.904 4.897 ( -3.331 0.000 -0.803) 3.426 5.291 ( 0.538 0.000 -0.160) 0.561 5.317 ( -0.572 0.000 0.094) 0.579 5.364 ( 0.884 0.000 0.329) 0.943 5.380 ( 0.368 0.000 -1.023) 1.087 5.383 ( 1.533 0.000 -0.499) 1.612 5.397 ( -0.323 0.000 -0.825) 0.886 5.494 ( 0.942 0.000 -3.151) 3.289 5.531 ( -0.396 0.000 -2.860) 2.887 6.398 ( 0.550 0.000 0.171) 0.576 6.449 ( -1.554 0.000 -0.171) 1.564 6.455 ( -0.106 0.000 0.690) 0.698 6.496 ( -1.189 0.000 -0.858) 1.466 6.553 ( 0.364 0.000 0.417) 0.553 6.573 ( -0.441 0.000 0.223) 0.494 6.880 ( 0.357 0.000 0.404) 0.539 6.895 ( -0.242 0.000 0.251) 0.349 7.023 ( 1.374 0.000 2.957) 3.260 7.063 ( 0.811 0.000 1.212) 1.459 7.164 ( 1.575 0.000 0.314) 1.606 7.228 ( -0.987 0.000 0.473) 1.094 9.030 ( 0.262 0.000 0.117) 0.287 9.044 ( -0.271 0.000 0.054) 0.276 9.099 ( 0.357 0.000 0.657) 0.748 9.133 ( -0.971 0.000 -0.087) 0.975 9.277 ( 4.435 0.000 0.954) 4.536 9.310 ( 0.323 0.000 -0.190) 0.375 9.327 ( -0.377 0.000 -0.377) 0.533 9.351 ( 2.876 0.000 -0.029) 2.876 9.385 ( 0.086 0.000 0.120) 0.148 9.388 ( -0.030 0.000 0.117) 0.121 9.490 ( -2.176 0.000 0.501) 2.233 9.541 ( -8.059 0.000 2.957) 8.585 9.813 ( 0.655 0.000 -1.279) 1.437 9.835 ( 0.160 0.000 -0.964) 0.978 9.918 ( 0.571 0.000 -1.187) 1.317 9.928 ( 0.094 0.000 -1.194) 1.198 30.763 ( 2.634 0.000 0.114) 2.636 30.852 ( 3.551 0.000 -2.107) 4.129 30.893 ( -2.052 0.000 -0.116) 2.055 30.997 ( -3.514 0.000 -0.533) 3.554 ======================= Grid point 27 (12/36) ======================= q-point: (-0.50 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.71e-05 2.71e-05 2.71e-05 2.71e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.601 ( -10.010 0.000 6.533) 11.953 0.601 ( 10.010 0.000 6.533) 11.953 0.673 ( -12.499 0.000 5.929) 13.834 0.673 ( 12.499 0.000 5.929) 13.834 0.889 ( -11.676 0.000 4.520) 12.520 0.889 ( 11.676 0.000 4.520) 12.520 1.048 ( -4.281 0.000 3.388) 5.459 1.048 ( 4.281 0.000 3.388) 5.459 1.243 ( -3.529 0.000 -1.939) 4.027 1.243 ( 3.529 0.000 -1.939) 4.027 1.267 ( -4.352 0.000 2.162) 4.860 1.267 ( 4.352 0.000 2.162) 4.860 1.344 ( -1.160 0.000 2.536) 2.789 1.344 ( 1.160 0.000 2.536) 2.789 1.347 ( -4.257 0.000 0.269) 4.265 1.347 ( 4.257 0.000 0.269) 4.265 1.525 ( -5.949 0.000 0.750) 5.996 1.525 ( 5.949 0.000 0.750) 5.996 1.634 ( -3.964 0.000 5.719) 6.958 1.634 ( 3.964 0.000 5.719) 6.958 1.663 ( -2.341 0.000 -0.691) 2.441 1.663 ( 2.341 0.000 -0.691) 2.441 1.828 ( -5.607 0.000 -0.214) 5.611 1.828 ( 5.607 0.000 -0.214) 5.611 2.037 ( -1.579 0.000 -4.180) 4.469 2.037 ( 1.579 0.000 -4.180) 4.469 2.160 ( -1.699 0.000 -2.203) 2.782 2.160 ( 1.699 0.000 -2.203) 2.782 2.253 ( -1.128 0.000 -4.033) 4.187 2.253 ( 1.128 0.000 -4.033) 4.187 2.298 ( -3.543 0.000 1.284) 3.769 2.298 ( 3.543 0.000 1.284) 3.769 2.322 ( -1.284 0.000 0.316) 1.323 2.322 ( 1.284 0.000 0.316) 1.323 2.447 ( -3.140 0.000 2.696) 4.139 2.447 ( 3.140 0.000 2.696) 4.139 2.540 ( -2.171 0.000 7.944) 8.235 2.540 ( 2.171 0.000 7.944) 8.235 2.659 ( -0.326 0.000 0.624) 0.704 2.659 ( 0.326 0.000 0.624) 0.704 2.866 ( -1.063 0.000 0.824) 1.345 2.866 ( 1.063 0.000 0.824) 1.345 2.993 ( -4.515 0.000 0.134) 4.517 2.993 ( 4.515 0.000 0.134) 4.517 3.041 ( -3.051 0.000 -0.532) 3.097 3.041 ( 3.051 0.000 -0.532) 3.097 3.197 ( -3.349 0.000 0.337) 3.366 3.197 ( 3.349 0.000 0.337) 3.366 3.462 ( -0.786 0.000 1.673) 1.849 3.462 ( 0.786 0.000 1.673) 1.849 3.592 ( -2.290 0.000 0.535) 2.351 3.592 ( 2.290 0.000 0.535) 2.351 3.646 ( -0.926 0.000 1.739) 1.970 3.646 ( 0.926 0.000 1.739) 1.970 3.677 ( -0.996 0.000 2.261) 2.470 3.677 ( 0.996 0.000 2.261) 2.470 3.797 ( -3.170 0.000 2.718) 4.176 3.797 ( 3.170 0.000 2.718) 4.176 3.858 ( -2.516 0.000 2.201) 3.342 3.858 ( 2.516 0.000 2.201) 3.342 4.290 ( -0.156 0.000 1.499) 1.507 4.290 ( 0.156 0.000 1.499) 1.507 4.476 ( -3.869 0.000 2.976) 4.881 4.476 ( 3.869 0.000 2.976) 4.881 4.541 ( -0.432 0.000 -0.165) 0.462 4.541 ( 0.432 0.000 -0.165) 0.462 4.827 ( -4.033 0.000 -0.814) 4.115 4.827 ( 4.033 0.000 -0.814) 4.115 5.304 ( -0.777 0.000 -0.034) 0.778 5.304 ( 0.777 0.000 -0.034) 0.778 5.383 ( -0.943 0.000 0.620) 1.128 5.383 ( 0.943 0.000 0.620) 1.128 5.389 ( -0.489 0.000 -0.911) 1.034 5.389 ( 0.489 0.000 -0.911) 1.034 5.517 ( -1.108 0.000 -3.677) 3.841 5.517 ( 1.108 0.000 -3.677) 3.841 6.417 ( -1.475 0.000 0.131) 1.481 6.417 ( 1.475 0.000 0.131) 1.481 6.472 ( -1.354 0.000 -0.418) 1.417 6.472 ( 1.354 0.000 -0.418) 1.417 6.562 ( -0.562 0.000 0.329) 0.651 6.562 ( 0.562 0.000 0.329) 0.651 6.888 ( -0.416 0.000 0.313) 0.520 6.888 ( 0.416 0.000 0.313) 0.520 7.053 ( -1.415 0.000 2.407) 2.792 7.053 ( 1.415 0.000 2.407) 2.792 7.200 ( -1.902 0.000 0.291) 1.924 7.200 ( 1.902 0.000 0.291) 1.924 9.037 ( -0.398 0.000 0.060) 0.403 9.037 ( 0.398 0.000 0.060) 0.403 9.111 ( -0.977 0.000 0.402) 1.056 9.111 ( 0.977 0.000 0.402) 1.056 9.318 ( -0.488 0.000 -0.270) 0.557 9.318 ( 0.488 0.000 -0.270) 0.557 9.367 ( -3.535 0.000 1.781) 3.958 9.367 ( 3.535 0.000 1.781) 3.958 9.387 ( -0.077 0.000 0.105) 0.130 9.387 ( 0.077 0.000 0.105) 0.130 9.450 ( -0.738 0.000 -0.006) 0.738 9.450 ( 0.738 0.000 -0.006) 0.738 9.827 ( -0.738 0.000 -1.021) 1.260 9.827 ( 0.738 0.000 -1.021) 1.260 9.927 ( -0.276 0.000 -1.124) 1.158 9.927 ( 0.276 0.000 -1.124) 1.158 30.826 ( -3.652 0.000 -0.089) 3.653 30.826 ( 3.652 0.000 -0.089) 3.653 30.929 ( -3.564 0.000 -1.250) 3.777 30.929 ( 3.564 0.000 -1.250) 3.777 ======================= Grid point 30 (13/36) ======================= q-point: ( 0.00 0.20 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.71e-05 2.71e-05 2.71e-05 2.71e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.386 ( 0.000 9.076 8.094) 12.161 0.394 ( 0.000 10.938 6.473) 12.709 0.730 ( 0.000 17.662 13.323) 22.124 0.862 ( 0.000 -2.191 2.175) 3.087 0.886 ( 0.000 -2.969 2.081) 3.626 0.911 ( 0.000 -2.616 5.220) 5.839 1.014 ( 0.000 -5.783 -1.163) 5.899 1.038 ( 0.000 -2.119 1.993) 2.909 1.112 ( 0.000 -5.842 5.077) 7.739 1.174 ( 0.000 -2.989 1.416) 3.307 1.242 ( 0.000 -1.908 1.391) 2.361 1.270 ( 0.000 2.492 4.081) 4.782 1.333 ( 0.000 -1.203 -0.220) 1.223 1.375 ( 0.000 1.445 -2.265) 2.687 1.423 ( 0.000 3.927 1.989) 4.402 1.468 ( 0.000 4.446 1.109) 4.582 1.534 ( 0.000 1.435 0.526) 1.528 1.542 ( 0.000 -0.252 1.959) 1.975 1.577 ( 0.000 -2.427 -0.493) 2.477 1.615 ( 0.000 -4.007 -0.405) 4.027 1.667 ( 0.000 4.421 4.136) 6.055 1.742 ( 0.000 -0.832 0.600) 1.026 1.760 ( 0.000 3.317 4.385) 5.499 1.889 ( 0.000 -4.974 -3.377) 6.012 2.039 ( 0.000 2.122 -3.595) 4.174 2.063 ( 0.000 1.633 2.275) 2.800 2.130 ( 0.000 -1.407 1.407) 1.990 2.132 ( 0.000 2.065 0.650) 2.165 2.214 ( 0.000 0.773 -1.610) 1.786 2.233 ( 0.000 -3.726 -2.180) 4.316 2.258 ( 0.000 3.129 -0.310) 3.144 2.318 ( 0.000 1.227 1.701) 2.098 2.336 ( 0.000 1.246 -0.109) 1.251 2.424 ( 0.000 0.173 -0.068) 0.186 2.457 ( 0.000 1.617 -2.236) 2.760 2.508 ( 0.000 -1.966 1.478) 2.460 2.576 ( 0.000 -4.222 4.292) 6.021 2.596 ( 0.000 2.156 3.093) 3.771 2.664 ( 0.000 0.696 1.796) 1.926 2.693 ( 0.000 -4.371 1.962) 4.791 2.825 ( 0.000 1.254 2.164) 2.500 2.857 ( 0.000 1.946 1.888) 2.711 2.903 ( 0.000 1.629 2.488) 2.974 2.977 ( 0.000 4.832 -7.721) 9.108 3.039 ( 0.000 0.392 -0.591) 0.709 3.103 ( 0.000 -0.304 0.697) 0.760 3.112 ( 0.000 -2.763 -4.329) 5.136 3.272 ( 0.000 -2.991 -0.149) 2.995 3.403 ( 0.000 0.294 1.759) 1.784 3.473 ( 0.000 -2.504 3.445) 4.258 3.514 ( 0.000 -0.418 1.431) 1.491 3.555 ( 0.000 -3.095 -0.551) 3.144 3.674 ( 0.000 2.618 1.099) 2.839 3.681 ( 0.000 1.146 1.720) 2.067 3.704 ( 0.000 0.069 2.766) 2.767 3.715 ( 0.000 2.297 2.124) 3.129 3.747 ( 0.000 0.015 3.117) 3.117 3.770 ( 0.000 -0.562 1.438) 1.544 3.890 ( 0.000 0.035 2.049) 2.049 3.910 ( 0.000 -0.961 2.594) 2.766 4.315 ( 0.000 2.505 1.477) 2.908 4.322 ( 0.000 2.400 0.665) 2.491 4.404 ( 0.000 0.355 2.497) 2.522 4.524 ( 0.000 -2.697 -0.508) 2.745 4.541 ( 0.000 0.334 1.251) 1.295 4.557 ( 0.000 -1.146 0.955) 1.491 4.685 ( 0.000 -2.212 1.149) 2.493 4.751 ( 0.000 -9.907 6.410) 11.800 5.281 ( 0.000 -0.745 0.269) 0.792 5.341 ( 0.000 -0.160 0.120) 0.200 5.354 ( 0.000 0.275 -0.436) 0.515 5.359 ( 0.000 -1.489 -0.623) 1.614 5.363 ( 0.000 2.329 -2.644) 3.523 5.405 ( 0.000 0.461 -1.215) 1.299 5.488 ( 0.000 0.109 -0.265) 0.287 5.523 ( 0.000 -0.883 -1.915) 2.109 6.394 ( 0.000 0.163 0.061) 0.174 6.426 ( 0.000 -2.113 1.033) 2.352 6.466 ( 0.000 0.086 -0.414) 0.423 6.466 ( 0.000 -0.010 -0.245) 0.245 6.589 ( 0.000 3.565 0.494) 3.599 6.742 ( 0.000 6.164 -5.367) 8.173 6.863 ( 0.000 -3.225 0.329) 3.242 6.871 ( 0.000 -0.595 0.134) 0.610 7.010 ( 0.000 0.086 2.919) 2.920 7.030 ( 0.000 -0.338 1.892) 1.922 7.141 ( 0.000 0.026 2.595) 2.595 7.224 ( 0.000 -1.190 0.737) 1.400 9.033 ( 0.000 0.681 0.137) 0.695 9.052 ( 0.000 0.548 0.015) 0.548 9.094 ( 0.000 -0.131 0.460) 0.478 9.120 ( 0.000 -1.369 0.420) 1.432 9.238 ( 0.000 0.268 1.205) 1.235 9.275 ( 0.000 -1.713 0.455) 1.773 9.292 ( 0.000 -3.221 -0.482) 3.257 9.303 ( 0.000 -2.170 1.559) 2.672 9.398 ( 0.000 2.093 -2.846) 3.533 9.426 ( 0.000 2.809 -2.727) 3.914 9.565 ( 0.000 3.870 2.134) 4.419 9.713 ( 0.000 1.299 -0.961) 1.615 9.814 ( 0.000 1.072 -0.414) 1.150 9.837 ( 0.000 1.657 -1.159) 2.022 9.903 ( 0.000 -0.919 -1.147) 1.470 9.923 ( 0.000 -0.345 -1.402) 1.444 30.744 ( 0.000 0.682 0.155) 0.700 30.794 ( 0.000 -0.448 -0.172) 0.480 30.913 ( 0.000 -0.262 -0.116) 0.287 30.987 ( 0.000 -3.342 0.413) 3.367 ======================= Grid point 31 (14/36) ======================= q-point: ( 0.25 0.20 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.71e-05 2.71e-05 2.71e-05 2.71e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.452 ( 7.920 4.791 8.012) 12.242 0.508 ( 7.937 8.904 6.660) 13.661 0.788 ( -5.580 1.984 5.023) 7.766 0.803 ( 1.932 5.998 5.833) 8.586 0.853 ( -0.363 4.677 6.690) 8.171 0.948 ( 1.864 -3.686 1.568) 4.418 0.973 ( -0.243 -1.430 2.586) 2.965 1.088 ( 5.721 -5.394 -0.640) 7.888 1.158 ( 3.663 -4.085 2.434) 6.003 1.224 ( -0.166 -4.470 1.090) 4.604 1.238 ( -0.596 -0.994 1.032) 1.552 1.271 ( -0.927 3.134 2.722) 4.253 1.313 ( -0.820 -1.441 1.514) 2.245 1.346 ( -2.256 2.371 -1.238) 3.499 1.367 ( -1.745 3.532 3.635) 5.360 1.493 ( -0.131 3.510 1.587) 3.854 1.499 ( -2.148 2.441 2.065) 3.852 1.541 ( 0.540 0.054 0.553) 0.775 1.584 ( 0.196 -2.970 -1.283) 3.242 1.623 ( 1.071 -1.236 0.407) 1.686 1.681 ( -2.170 -1.171 1.666) 2.976 1.713 ( -0.999 0.669 1.898) 2.247 1.762 ( 1.810 3.050 3.217) 4.788 1.885 ( -1.625 -3.214 -2.150) 4.194 2.028 ( 1.301 1.724 -2.373) 3.209 2.081 ( -0.915 3.321 -1.360) 3.704 2.137 ( 1.959 -0.839 0.443) 2.176 2.163 ( 0.962 0.126 -1.409) 1.711 2.217 ( 0.357 -1.254 -2.827) 3.114 2.245 ( 1.476 -1.543 -0.651) 2.232 2.278 ( 1.769 1.180 0.042) 2.127 2.297 ( -1.496 1.007 1.281) 2.212 2.341 ( -0.279 0.887 0.151) 0.942 2.411 ( -1.066 0.765 0.323) 1.351 2.443 ( -0.931 3.005 -0.665) 3.215 2.486 ( -1.782 -1.131 1.770) 2.755 2.555 ( -1.271 -2.247 6.127) 6.649 2.574 ( -1.976 2.796 3.617) 4.980 2.670 ( 0.447 0.819 1.336) 1.629 2.691 ( -0.514 -0.735 1.519) 1.764 2.843 ( 1.927 0.915 1.716) 2.737 2.893 ( 2.689 1.370 -0.409) 3.045 2.905 ( 0.005 2.377 1.570) 2.848 2.982 ( 1.131 -0.511 -2.608) 2.888 3.018 ( -1.435 -0.248 -1.436) 2.045 3.085 ( -1.023 -0.963 1.844) 2.319 3.137 ( 1.564 -1.731 -3.044) 3.835 3.242 ( -2.815 -2.541 0.057) 3.793 3.429 ( 1.732 -0.507 1.625) 2.429 3.470 ( -0.634 -0.971 3.094) 3.305 3.523 ( 1.259 -1.717 1.111) 2.401 3.558 ( 0.170 -3.059 -0.101) 3.065 3.655 ( -1.048 1.760 2.700) 3.389 3.675 ( -0.022 0.960 1.969) 2.191 3.695 ( -1.085 0.447 2.163) 2.461 3.713 ( -0.817 1.196 2.476) 2.869 3.754 ( 1.262 0.352 2.314) 2.659 3.796 ( 2.290 -0.855 1.950) 3.127 3.861 ( -2.728 0.152 2.372) 3.618 3.889 ( -1.836 -0.799 2.453) 3.167 4.316 ( 0.148 2.410 0.938) 2.590 4.324 ( -0.022 2.806 0.945) 2.961 4.423 ( 1.945 0.186 2.705) 3.337 4.508 ( -1.479 -1.637 1.320) 2.571 4.528 ( 0.115 -1.640 -0.373) 1.685 4.569 ( -1.534 0.802 0.549) 1.816 4.706 ( 2.977 -3.999 0.751) 5.042 4.772 ( 0.799 -8.398 2.717) 8.863 5.284 ( 0.315 -0.627 0.145) 0.716 5.313 ( -1.332 0.150 -0.311) 1.376 5.353 ( -0.023 -1.377 -0.508) 1.468 5.357 ( -0.093 -1.201 -0.379) 1.263 5.406 ( 2.028 1.447 -1.307) 2.813 5.411 ( 0.525 1.131 -0.797) 1.480 5.486 ( 0.103 -0.367 -1.382) 1.433 5.517 ( -0.596 -1.034 -2.077) 2.396 6.399 ( 0.623 0.171 0.168) 0.668 6.431 ( 0.598 -1.402 0.456) 1.591 6.449 ( -1.350 0.081 -0.172) 1.363 6.463 ( -0.497 -0.539 -0.472) 0.872 6.600 ( 1.146 3.955 0.293) 4.128 6.690 ( -3.661 6.189 -2.278) 7.543 6.862 ( 0.054 -3.019 0.334) 3.038 6.869 ( -0.200 -1.168 0.170) 1.197 7.028 ( 1.759 0.493 2.747) 3.299 7.071 ( 1.878 0.423 0.881) 2.117 7.143 ( 0.757 -1.214 1.968) 2.433 7.213 ( -1.228 -1.412 0.777) 2.026 9.033 ( 0.162 0.485 0.260) 0.573 9.048 ( -0.344 0.464 0.048) 0.580 9.093 ( -0.013 -0.499 0.406) 0.644 9.113 ( -0.751 -1.425 0.413) 1.663 9.251 ( 1.136 -1.060 0.586) 1.660 9.279 ( 0.078 -2.097 0.450) 2.146 9.294 ( 0.485 -2.762 -0.190) 2.811 9.309 ( 0.373 -2.722 1.448) 3.106 9.417 ( 2.044 2.951 -1.857) 4.041 9.441 ( 1.554 3.271 -1.901) 4.090 9.542 ( -2.189 3.615 1.455) 4.470 9.614 ( -7.004 3.667 0.987) 7.967 9.831 ( 0.680 1.469 -1.311) 2.083 9.846 ( 0.290 1.030 -0.978) 1.449 9.910 ( 0.668 -0.807 -1.073) 1.500 9.924 ( 0.018 -0.416 -1.309) 1.374 30.769 ( 2.497 0.598 0.071) 2.568 30.836 ( 3.379 -1.299 -1.151) 3.798 30.890 ( -2.248 -0.195 -0.044) 2.257 30.961 ( -2.399 -2.593 0.081) 3.533 ======================= Grid point 32 (15/36) ======================= q-point: (-0.50 0.20 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.71e-05 2.71e-05 2.71e-05 2.71e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 53 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.618 ( -4.078 0.840 6.140) 7.419 0.618 ( 4.078 0.840 6.140) 7.419 0.684 ( -1.571 4.725 6.799) 8.427 0.684 ( 1.571 4.725 6.799) 8.427 0.951 ( -1.782 -1.055 0.580) 2.151 0.951 ( 1.782 -1.055 0.580) 2.151 1.080 ( -10.748 7.093 3.775) 13.419 1.080 ( 10.748 7.093 3.775) 13.419 1.190 ( -3.954 -7.081 0.132) 8.111 1.190 ( 3.954 -7.081 0.132) 8.111 1.242 ( -3.755 -1.534 1.550) 4.342 1.242 ( 3.755 -1.534 1.550) 4.342 1.310 ( -0.615 1.749 0.869) 2.048 1.310 ( 0.615 1.749 0.869) 2.048 1.419 ( -4.476 2.525 3.989) 6.505 1.419 ( 4.476 2.525 3.989) 6.505 1.525 ( -1.924 0.588 -0.271) 2.030 1.525 ( 1.924 0.588 -0.271) 2.030 1.610 ( -2.857 -1.305 -0.038) 3.141 1.610 ( 2.857 -1.305 -0.038) 3.141 1.671 ( -2.599 -0.296 2.321) 3.497 1.671 ( 2.599 -0.296 2.321) 3.497 1.831 ( -3.799 -0.027 0.201) 3.805 1.831 ( 3.799 -0.027 0.201) 3.805 2.059 ( -1.405 2.005 -2.354) 3.396 2.059 ( 1.405 2.005 -2.354) 3.396 2.161 ( -0.834 0.021 -2.009) 2.175 2.161 ( 0.834 0.021 -2.009) 2.175 2.243 ( -2.147 -1.290 -2.447) 3.501 2.243 ( 2.147 -1.290 -2.447) 3.501 2.290 ( -1.739 -0.442 1.318) 2.226 2.290 ( 1.739 -0.442 1.318) 2.226 2.361 ( -3.209 2.495 -0.149) 4.067 2.361 ( 3.209 2.495 -0.149) 4.067 2.457 ( -1.500 1.017 2.380) 2.992 2.457 ( 1.500 1.017 2.380) 2.992 2.545 ( -0.544 1.275 5.456) 5.629 2.545 ( 0.544 1.275 5.456) 5.629 2.679 ( -0.548 1.249 1.025) 1.706 2.679 ( 0.548 1.249 1.025) 1.706 2.885 ( -1.882 1.768 1.097) 2.806 2.885 ( 1.882 1.768 1.097) 2.806 2.952 ( -3.043 -2.422 -0.416) 3.911 2.952 ( 3.043 -2.422 -0.416) 3.911 3.048 ( -2.798 -0.379 -0.930) 2.973 3.048 ( 2.798 -0.379 -0.930) 2.973 3.182 ( -3.095 -1.864 -0.109) 3.615 3.182 ( 3.095 -1.864 -0.109) 3.615 3.452 ( -0.979 -0.348 2.577) 2.778 3.452 ( 0.979 -0.348 2.577) 2.778 3.552 ( -1.100 -2.753 0.521) 3.010 3.552 ( 1.100 -2.753 0.521) 3.010 3.658 ( -1.332 0.795 2.355) 2.820 3.658 ( 1.332 0.795 2.355) 2.820 3.693 ( -1.036 0.778 2.601) 2.906 3.693 ( 1.036 0.778 2.601) 2.906 3.798 ( -3.075 0.217 2.128) 3.746 3.798 ( 3.075 0.217 2.128) 3.746 3.847 ( -2.486 -0.926 2.296) 3.509 3.847 ( 2.486 -0.926 2.296) 3.509 4.320 ( -0.278 2.657 0.848) 2.803 4.320 ( 0.278 2.657 0.848) 2.803 4.470 ( -2.620 -0.682 2.330) 3.572 4.470 ( 2.620 -0.682 2.330) 3.572 4.537 ( -1.075 -0.180 0.167) 1.103 4.537 ( 1.075 -0.180 0.167) 1.103 4.760 ( -2.024 -5.752 0.367) 6.109 4.760 ( 2.024 -5.752 0.367) 6.109 5.294 ( -0.751 -0.499 -0.033) 0.903 5.294 ( 0.751 -0.499 -0.033) 0.903 5.354 ( -0.117 -1.695 -0.461) 1.760 5.354 ( 0.117 -1.695 -0.461) 1.760 5.420 ( -0.253 1.815 -0.161) 1.840 5.420 ( 0.253 1.815 -0.161) 1.840 5.500 ( -1.125 -1.178 -2.525) 3.005 5.500 ( 1.125 -1.178 -2.525) 3.005 6.419 ( -1.419 0.232 0.061) 1.439 6.419 ( 1.419 0.232 0.061) 1.439 6.449 ( -0.918 -1.061 -0.298) 1.434 6.449 ( 0.918 -1.061 -0.298) 1.434 6.633 ( -2.344 5.003 -0.400) 5.540 6.633 ( 2.344 5.003 -0.400) 5.540 6.865 ( -0.189 -2.222 0.237) 2.243 6.865 ( 0.189 -2.222 0.237) 2.243 7.065 ( -1.723 1.143 2.271) 3.072 7.065 ( 1.723 1.143 2.271) 3.072 7.178 ( -2.267 -1.863 0.786) 3.038 7.178 ( 2.267 -1.863 0.786) 3.038 9.040 ( -0.467 0.367 0.163) 0.616 9.040 ( 0.467 0.367 0.163) 0.616 9.098 ( -0.620 -1.068 0.441) 1.311 9.098 ( 0.620 -1.068 0.441) 1.311 9.271 ( -0.827 -2.276 0.001) 2.422 9.271 ( 0.827 -2.276 0.001) 2.422 9.308 ( -0.532 -2.914 0.864) 3.085 9.308 ( 0.532 -2.914 0.864) 3.085 9.466 ( -1.333 3.938 0.400) 4.176 9.466 ( 1.333 3.938 0.400) 4.176 9.512 ( -1.920 3.759 -0.411) 4.241 9.512 ( 1.920 3.759 -0.411) 4.241 9.842 ( -0.500 1.345 -1.126) 1.824 9.842 ( 0.500 1.345 -1.126) 1.824 9.921 ( -0.392 -0.598 -1.128) 1.336 9.921 ( 0.392 -0.598 -1.128) 1.336 30.829 ( -3.422 0.282 -0.090) 3.435 30.829 ( 3.422 0.282 -0.090) 3.435 30.906 ( -3.283 -1.942 -0.773) 3.892 30.906 ( 3.283 -1.942 -0.773) 3.892 ======================= Grid point 35 (16/36) ======================= q-point: ( 0.00 0.40 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.71e-05 2.71e-05 2.71e-05 2.71e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.616 ( 0.000 11.671 1.350) 11.749 0.630 ( 0.000 11.764 1.663) 11.881 0.782 ( 0.000 -4.351 0.807) 4.425 0.853 ( 0.000 -8.287 -0.229) 8.290 0.863 ( 0.000 -2.716 3.658) 4.556 0.889 ( 0.000 2.100 5.391) 5.786 0.927 ( 0.000 -7.386 4.504) 8.651 0.954 ( 0.000 -2.734 6.211) 6.786 1.101 ( 0.000 9.314 4.966) 10.556 1.139 ( 0.000 -0.063 1.936) 1.937 1.218 ( 0.000 2.523 7.021) 7.461 1.330 ( 0.000 1.081 -0.618) 1.245 1.351 ( 0.000 0.005 -1.155) 1.155 1.386 ( 0.000 3.938 -0.144) 3.941 1.431 ( 0.000 -9.898 4.759) 10.983 1.496 ( 0.000 -4.842 0.882) 4.922 1.510 ( 0.000 3.695 -0.585) 3.741 1.542 ( 0.000 1.507 -0.739) 1.679 1.600 ( 0.000 1.891 1.533) 2.435 1.610 ( 0.000 4.668 -1.825) 5.012 1.669 ( 0.000 -2.573 -0.304) 2.591 1.739 ( 0.000 -5.288 -1.826) 5.595 1.789 ( 0.000 4.484 4.482) 6.340 1.845 ( 0.000 -0.486 2.206) 2.259 2.074 ( 0.000 0.274 3.135) 3.147 2.086 ( 0.000 1.144 -2.883) 3.102 2.134 ( 0.000 -1.031 -0.407) 1.109 2.135 ( 0.000 0.809 -0.643) 1.033 2.219 ( 0.000 1.767 -0.478) 1.830 2.226 ( 0.000 0.808 -0.890) 1.202 2.279 ( 0.000 0.045 -1.556) 1.556 2.317 ( 0.000 -3.075 1.881) 3.605 2.382 ( 0.000 4.077 2.126) 4.598 2.438 ( 0.000 1.290 1.385) 1.893 2.449 ( 0.000 -2.538 0.887) 2.689 2.470 ( 0.000 -1.481 1.079) 1.832 2.548 ( 0.000 1.418 1.166) 1.836 2.605 ( 0.000 -3.807 1.430) 4.067 2.640 ( 0.000 2.160 1.425) 2.587 2.673 ( 0.000 -0.686 1.350) 1.515 2.852 ( 0.000 1.310 1.831) 2.251 2.870 ( 0.000 -0.390 1.081) 1.149 2.946 ( 0.000 2.263 2.792) 3.594 2.973 ( 0.000 -0.846 2.259) 2.412 3.056 ( 0.000 -1.399 1.027) 1.736 3.057 ( 0.000 -1.970 -0.616) 2.064 3.132 ( 0.000 3.227 -6.254) 7.037 3.199 ( 0.000 -3.727 -2.921) 4.735 3.412 ( 0.000 0.526 2.079) 2.144 3.430 ( 0.000 -1.554 1.541) 2.189 3.514 ( 0.000 -0.029 1.139) 1.139 3.516 ( 0.000 -0.680 -0.916) 1.141 3.680 ( 0.000 0.238 2.038) 2.052 3.692 ( 0.000 -0.925 3.579) 3.697 3.729 ( 0.000 1.621 2.087) 2.643 3.741 ( 0.000 0.358 3.468) 3.487 3.759 ( 0.000 0.611 1.361) 1.492 3.763 ( 0.000 -0.099 2.318) 2.320 3.891 ( 0.000 0.051 1.523) 1.524 3.895 ( 0.000 -0.493 2.065) 2.123 4.372 ( 0.000 2.246 -0.571) 2.317 4.376 ( 0.000 3.264 0.682) 3.335 4.407 ( 0.000 -0.349 -0.333) 0.482 4.455 ( 0.000 -3.816 -0.440) 3.841 4.535 ( 0.000 -0.469 4.038) 4.065 4.536 ( 0.000 -0.609 2.840) 2.904 4.640 ( 0.000 -2.011 2.860) 3.497 4.641 ( 0.000 -1.669 1.748) 2.417 5.280 ( 0.000 0.847 -0.064) 0.849 5.312 ( 0.000 -2.104 -0.507) 2.164 5.349 ( 0.000 0.166 0.370) 0.405 5.353 ( 0.000 -0.175 0.235) 0.293 5.402 ( 0.000 1.228 -3.402) 3.617 5.412 ( 0.000 0.054 -2.361) 2.362 5.493 ( 0.000 0.464 0.092) 0.473 5.506 ( 0.000 -0.739 -0.676) 1.002 6.399 ( 0.000 0.285 0.036) 0.287 6.406 ( 0.000 -0.453 0.178) 0.487 6.467 ( 0.000 0.047 -0.388) 0.391 6.467 ( 0.000 0.047 -0.367) 0.370 6.677 ( 0.000 4.900 0.541) 4.930 6.775 ( 0.000 -4.518 0.405) 4.536 6.822 ( 0.000 1.963 -2.694) 3.333 6.853 ( 0.000 -1.180 -0.882) 1.473 7.014 ( 0.000 0.303 2.404) 2.423 7.021 ( 0.000 -0.448 2.028) 2.077 7.158 ( 0.000 1.480 2.188) 2.641 7.193 ( 0.000 -1.793 1.390) 2.269 9.054 ( 0.000 1.397 0.060) 1.398 9.067 ( 0.000 0.899 -0.125) 0.908 9.087 ( 0.000 -0.689 -0.040) 0.690 9.088 ( 0.000 -1.633 0.184) 1.644 9.240 ( 0.000 -0.664 0.838) 1.069 9.243 ( 0.000 -1.155 1.180) 1.651 9.251 ( 0.000 0.093 1.103) 1.107 9.267 ( 0.000 -1.216 1.182) 1.696 9.443 ( 0.000 1.844 -4.381) 4.753 9.460 ( 0.000 0.351 -4.523) 4.537 9.639 ( 0.000 3.391 3.227) 4.681 9.698 ( 0.000 -2.249 2.247) 3.179 9.841 ( 0.000 1.628 -0.585) 1.730 9.876 ( 0.000 -1.661 -0.882) 1.881 9.878 ( 0.000 2.035 -1.619) 2.600 9.910 ( 0.000 -1.110 -1.644) 1.983 30.762 ( 0.000 1.010 0.018) 1.011 30.781 ( 0.000 -0.852 -0.101) 0.858 30.913 ( 0.000 0.416 -0.030) 0.417 30.935 ( 0.000 -1.837 0.206) 1.849 ======================= Grid point 36 (17/36) ======================= q-point: ( 0.25 0.40 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.71e-05 2.71e-05 2.71e-05 2.71e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.624 ( 2.494 10.573 1.753) 11.004 0.705 ( 4.083 9.316 3.182) 10.658 0.791 ( 0.476 -0.892 2.128) 2.356 0.847 ( -0.916 -3.968 1.609) 4.379 0.862 ( -1.849 0.244 5.785) 6.078 0.870 ( -0.341 -2.068 2.944) 3.613 0.947 ( 4.072 -7.045 1.869) 8.349 1.010 ( 2.661 -8.009 6.264) 10.510 1.126 ( 3.754 8.838 2.070) 9.823 1.170 ( 2.619 -0.660 1.184) 2.949 1.238 ( 1.674 2.412 5.791) 6.493 1.294 ( -2.421 -0.102 1.664) 2.940 1.355 ( -0.678 -0.133 -0.791) 1.050 1.390 ( -0.233 6.259 -0.780) 6.311 1.441 ( 0.499 -2.955 3.257) 4.426 1.474 ( -0.820 -0.280 0.340) 0.931 1.512 ( -0.132 -3.608 0.392) 3.632 1.539 ( -0.079 -1.494 -0.044) 1.497 1.561 ( -2.734 3.248 0.628) 4.291 1.623 ( -1.092 -1.486 0.154) 1.851 1.661 ( 0.898 2.952 -1.125) 3.284 1.730 ( -0.370 -0.330 0.704) 0.861 1.809 ( 0.517 -0.349 2.454) 2.532 1.816 ( -2.512 -1.145 0.566) 2.818 2.090 ( 1.162 3.325 -0.608) 3.574 2.100 ( 1.231 -0.407 1.106) 1.705 2.136 ( 0.779 -0.690 -0.145) 1.051 2.149 ( 1.147 -0.846 -1.548) 2.104 2.214 ( -0.333 1.953 -0.274) 2.000 2.234 ( 0.597 0.161 -0.591) 0.855 2.269 ( -1.280 -0.878 -1.005) 1.849 2.293 ( -1.998 -2.807 2.205) 4.091 2.385 ( 0.615 3.658 0.937) 3.826 2.433 ( -0.455 1.459 1.220) 1.956 2.448 ( -0.051 -2.007 1.415) 2.456 2.469 ( -0.361 -1.221 1.437) 1.920 2.563 ( 1.668 2.771 1.731) 3.668 2.629 ( 1.314 -1.458 1.621) 2.546 2.640 ( 0.433 1.042 1.596) 1.955 2.681 ( 0.414 -0.749 1.091) 1.387 2.868 ( 1.853 1.314 0.775) 2.400 2.897 ( 2.208 -1.344 0.357) 2.609 2.945 ( -0.407 1.498 1.648) 2.264 2.959 ( -1.157 -0.032 1.421) 1.833 3.049 ( -1.158 0.102 -2.249) 2.532 3.057 ( 0.277 -0.889 1.754) 1.985 3.106 ( -1.696 0.756 -3.258) 3.750 3.171 ( -2.700 -4.099 -1.896) 5.262 3.431 ( 1.773 0.610 2.194) 2.886 3.447 ( 1.706 -1.089 1.373) 2.445 3.508 ( -0.726 -0.045 1.327) 1.514 3.517 ( -0.138 -1.060 -0.138) 1.078 3.675 ( -0.543 0.697 3.059) 3.184 3.690 ( -0.289 -0.729 3.110) 3.208 3.705 ( -1.540 1.432 2.727) 3.443 3.721 ( -1.862 -0.193 3.206) 3.713 3.767 ( 1.161 0.632 1.823) 2.252 3.779 ( 1.705 -0.697 2.427) 3.047 3.865 ( -2.451 0.306 1.628) 2.958 3.874 ( -2.023 -0.616 1.888) 2.835 4.372 ( 0.280 3.000 -0.476) 3.051 4.386 ( 0.110 3.040 0.154) 3.045 4.415 ( 1.165 -1.101 -0.251) 1.623 4.452 ( -0.382 -3.563 -0.217) 3.590 4.530 ( 0.753 1.788 2.979) 3.555 4.577 ( 1.549 -1.005 1.442) 2.343 4.616 ( -0.533 -2.174 3.395) 4.066 4.654 ( 0.109 -3.936 1.737) 4.304 5.283 ( 0.361 0.793 -0.106) 0.878 5.313 ( 0.119 -1.912 -0.479) 1.975 5.323 ( -1.710 0.598 -0.313) 1.839 5.339 ( -1.151 -0.859 -0.192) 1.448 5.429 ( 1.696 0.732 -1.804) 2.582 5.431 ( 1.814 0.592 -1.825) 2.641 5.485 ( -0.759 0.344 -0.225) 0.863 5.498 ( -0.805 -0.837 -0.849) 1.439 6.406 ( 0.740 0.392 0.009) 0.837 6.414 ( 0.852 -0.517 -0.035) 0.997 6.453 ( -1.247 0.239 -0.288) 1.302 6.458 ( -0.996 -0.201 -0.402) 1.093 6.690 ( 1.387 4.772 0.277) 4.977 6.779 ( -1.175 0.217 -0.865) 1.475 6.788 ( -1.036 -1.357 -0.408) 1.755 6.836 ( -1.511 -2.095 -0.526) 2.636 7.043 ( 2.652 0.969 2.203) 3.582 7.064 ( 3.472 -0.994 1.367) 3.862 7.144 ( -1.496 1.250 2.200) 2.940 7.178 ( -1.571 -1.917 1.396) 2.844 9.052 ( -0.154 1.266 0.218) 1.293 9.062 ( -0.466 0.840 -0.009) 0.961 9.079 ( -0.493 -0.948 0.105) 1.074 9.083 ( -0.512 -1.385 0.250) 1.498 9.239 ( 0.231 -0.189 0.563) 0.637 9.249 ( 0.323 -1.178 0.471) 1.309 9.257 ( 0.284 -0.482 0.834) 1.004 9.267 ( -0.070 -1.335 0.796) 1.556 9.469 ( 2.672 1.892 -2.752) 4.277 9.483 ( 2.378 0.687 -2.987) 3.879 9.607 ( -3.105 2.646 2.276) 4.671 9.642 ( -4.744 -0.575 1.674) 5.064 9.858 ( 1.082 1.322 -0.835) 1.902 9.878 ( -0.020 1.796 -1.425) 2.293 9.887 ( 0.910 -1.362 -0.861) 1.850 9.909 ( -0.122 -1.144 -1.468) 1.865 30.785 ( 2.326 1.036 -0.045) 2.547 30.809 ( 2.614 -1.294 -0.309) 2.934 30.892 ( -2.081 0.548 -0.052) 2.153 30.915 ( -1.948 -1.801 0.018) 2.653 ======================= Grid point 37 (18/36) ======================= q-point: (-0.50 0.40 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.71e-05 2.71e-05 2.71e-05 2.71e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 53 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.694 ( -3.986 6.665 3.015) 8.331 0.694 ( 3.986 6.665 3.015) 8.331 0.824 ( -2.445 5.498 5.425) 8.102 0.824 ( 2.445 5.498 5.425) 8.102 0.853 ( -1.211 -4.163 1.413) 4.560 0.853 ( 1.211 -4.163 1.413) 4.560 1.016 ( -2.145 -9.393 3.499) 10.251 1.016 ( 2.145 -9.393 3.499) 10.251 1.224 ( -3.376 2.747 0.765) 4.419 1.224 ( 3.376 2.747 0.765) 4.419 1.236 ( -3.826 0.698 1.829) 4.298 1.236 ( 3.826 0.698 1.829) 4.298 1.355 ( -1.845 5.190 0.756) 5.560 1.355 ( 1.845 5.190 0.756) 5.560 1.474 ( -2.321 -1.883 1.640) 3.409 1.474 ( 2.321 -1.883 1.640) 3.409 1.500 ( -3.027 1.198 0.356) 3.275 1.500 ( 3.027 1.198 0.356) 3.275 1.576 ( -2.821 -3.111 0.659) 4.251 1.576 ( 2.821 -3.111 0.659) 4.251 1.705 ( -2.655 4.353 0.725) 5.150 1.705 ( 2.655 4.353 0.725) 5.150 1.796 ( -0.951 -3.695 -0.108) 3.817 1.796 ( 0.951 -3.695 -0.108) 3.817 2.109 ( -0.444 2.837 0.619) 2.937 2.109 ( 0.444 2.837 0.619) 2.937 2.157 ( -0.905 -1.127 -1.230) 1.898 2.157 ( 0.905 -1.127 -1.230) 1.898 2.226 ( -1.858 0.298 -0.465) 1.938 2.226 ( 1.858 0.298 -0.465) 1.938 2.258 ( -1.449 -2.177 1.204) 2.879 2.258 ( 1.449 -2.177 1.204) 2.879 2.410 ( -1.723 2.579 0.451) 3.135 2.410 ( 1.723 2.579 0.451) 3.135 2.456 ( -0.775 -1.501 1.753) 2.435 2.456 ( 0.775 -1.501 1.753) 2.435 2.605 ( -2.374 4.058 2.355) 5.259 2.605 ( 2.374 4.058 2.355) 5.259 2.674 ( -1.394 -2.174 1.130) 2.819 2.674 ( 1.394 -2.174 1.130) 2.819 2.914 ( -2.174 1.074 0.348) 2.449 2.914 ( 2.174 1.074 0.348) 2.449 2.936 ( -1.405 -0.128 -0.857) 1.650 2.936 ( 1.405 -0.128 -0.857) 1.650 3.044 ( -1.278 1.537 -0.638) 2.098 3.044 ( 1.278 1.537 -0.638) 2.098 3.116 ( -2.535 -4.355 0.129) 5.041 3.116 ( 2.535 -4.355 0.129) 5.041 3.465 ( -1.176 1.496 2.051) 2.798 3.465 ( 1.176 1.496 2.051) 2.798 3.502 ( -1.088 -2.139 0.814) 2.534 3.502 ( 1.088 -2.139 0.814) 2.534 3.676 ( -0.959 0.993 3.299) 3.577 3.676 ( 0.959 0.993 3.299) 3.577 3.694 ( -0.686 -0.639 3.377) 3.504 3.694 ( 0.686 -0.639 3.377) 3.504 3.808 ( -2.613 0.764 1.637) 3.176 3.808 ( 2.613 0.764 1.637) 3.176 3.827 ( -2.427 -1.042 2.054) 3.346 3.827 ( 2.427 -1.042 2.054) 3.346 4.380 ( -0.470 3.110 -0.329) 3.162 4.380 ( 0.470 3.110 -0.329) 3.162 4.439 ( -1.022 -2.501 -0.002) 2.702 4.439 ( 1.022 -2.501 -0.002) 2.702 4.558 ( -1.948 2.693 1.935) 3.846 4.558 ( 1.948 2.693 1.935) 3.846 4.641 ( -1.516 -5.397 1.946) 5.934 4.641 ( 1.516 -5.397 1.946) 5.934 5.296 ( -1.020 0.748 -0.241) 1.288 5.296 ( 1.020 0.748 -0.241) 1.288 5.320 ( -0.673 -1.576 -0.395) 1.758 5.320 ( 0.673 -1.576 -0.395) 1.758 5.454 ( -0.553 1.459 -0.650) 1.690 5.454 ( 0.553 1.459 -0.650) 1.690 5.478 ( -0.859 -1.051 -1.356) 1.919 5.478 ( 0.859 -1.051 -1.356) 1.919 6.426 ( -1.340 0.423 -0.144) 1.412 6.426 ( 1.340 0.423 -0.144) 1.412 6.435 ( -1.201 -0.479 -0.305) 1.328 6.435 ( 1.201 -0.479 -0.305) 1.328 6.728 ( -2.535 4.331 -0.438) 5.037 6.728 ( 2.535 4.331 -0.438) 5.037 6.806 ( -1.438 -3.477 -0.045) 3.763 6.806 ( 1.438 -3.477 -0.045) 3.763 7.095 ( -2.226 1.827 1.953) 3.479 7.095 ( 2.226 1.827 1.953) 3.479 7.136 ( -2.507 -2.190 1.481) 3.643 7.136 ( 2.507 -2.190 1.481) 3.643 9.053 ( -0.340 0.952 0.217) 1.034 9.053 ( 0.340 0.952 0.217) 1.034 9.075 ( -0.155 -1.169 0.274) 1.211 9.075 ( 0.155 -1.169 0.274) 1.211 9.247 ( -0.495 -0.130 0.113) 0.524 9.247 ( 0.495 -0.130 0.113) 0.524 9.262 ( -0.380 -1.565 0.489) 1.683 9.262 ( 0.380 -1.565 0.489) 1.683 9.531 ( -2.128 2.400 0.154) 3.212 9.531 ( 2.128 2.400 0.154) 3.212 9.554 ( -2.650 0.293 -0.292) 2.683 9.554 ( 2.650 0.293 -0.292) 2.683 9.873 ( -0.516 1.607 -1.149) 2.042 9.873 ( 0.516 1.607 -1.149) 2.042 9.902 ( -0.621 -1.251 -1.119) 1.790 9.902 ( 0.621 -1.251 -1.119) 1.790 30.840 ( -3.029 0.905 -0.122) 3.163 30.840 ( 3.029 0.905 -0.122) 3.163 30.866 ( -2.969 -1.745 -0.280) 3.455 30.866 ( 2.969 -1.745 -0.280) 3.455 ======================= Grid point 50 (19/36) ======================= q-point: ( 0.00 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.71e-05 2.71e-05 2.71e-05 2.71e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.497 ( 0.000 0.000 10.523) 10.523 0.662 ( 0.000 0.000 14.940) 14.940 0.800 ( 0.000 0.000 10.341) 10.341 0.910 ( 0.000 0.000 1.499) 1.499 0.981 ( 0.000 0.000 2.342) 2.342 1.016 ( 0.000 0.000 -1.925) 1.925 1.042 ( 0.000 0.000 1.019) 1.019 1.048 ( 0.000 0.000 -0.519) 0.519 1.153 ( 0.000 0.000 -1.025) 1.025 1.226 ( 0.000 0.000 0.275) 0.275 1.334 ( 0.000 0.000 2.049) 2.049 1.372 ( 0.000 0.000 2.320) 2.320 1.378 ( 0.000 0.000 4.424) 4.424 1.412 ( 0.000 0.000 4.895) 4.895 1.418 ( 0.000 0.000 3.058) 3.058 1.450 ( 0.000 0.000 2.184) 2.184 1.509 ( 0.000 0.000 -6.050) 6.050 1.525 ( 0.000 0.000 -2.528) 2.528 1.586 ( 0.000 0.000 -0.369) 0.369 1.652 ( 0.000 0.000 0.434) 0.434 1.751 ( 0.000 0.000 0.297) 0.297 1.777 ( 0.000 0.000 8.341) 8.341 1.834 ( 0.000 0.000 6.750) 6.750 1.867 ( 0.000 0.000 -4.608) 4.608 1.969 ( 0.000 0.000 0.169) 0.169 2.027 ( 0.000 0.000 -1.774) 1.774 2.118 ( 0.000 0.000 0.678) 0.678 2.124 ( 0.000 0.000 -2.192) 2.192 2.177 ( 0.000 0.000 0.231) 0.231 2.193 ( 0.000 0.000 -3.864) 3.864 2.309 ( 0.000 0.000 -4.316) 4.316 2.321 ( 0.000 0.000 4.121) 4.121 2.340 ( 0.000 0.000 2.231) 2.231 2.363 ( 0.000 0.000 1.691) 1.691 2.424 ( 0.000 0.000 0.621) 0.621 2.561 ( 0.000 0.000 -0.935) 0.935 2.598 ( 0.000 0.000 1.291) 1.291 2.670 ( 0.000 0.000 -0.444) 0.444 2.677 ( 0.000 0.000 0.858) 0.858 2.758 ( 0.000 0.000 -2.271) 2.271 2.809 ( 0.000 0.000 3.566) 3.566 2.896 ( 0.000 0.000 3.824) 3.824 2.932 ( 0.000 0.000 3.592) 3.592 2.937 ( 0.000 0.000 0.990) 0.990 3.023 ( 0.000 0.000 -3.669) 3.669 3.057 ( 0.000 0.000 -1.243) 1.243 3.153 ( 0.000 0.000 3.621) 3.621 3.304 ( 0.000 0.000 -0.540) 0.540 3.452 ( 0.000 0.000 3.008) 3.008 3.548 ( 0.000 0.000 0.763) 0.763 3.612 ( 0.000 0.000 4.259) 4.259 3.641 ( 0.000 0.000 2.549) 2.549 3.666 ( 0.000 0.000 2.863) 2.863 3.700 ( 0.000 0.000 1.538) 1.538 3.732 ( 0.000 0.000 2.722) 2.722 3.746 ( 0.000 0.000 2.076) 2.076 3.790 ( 0.000 0.000 1.029) 1.029 3.822 ( 0.000 0.000 2.284) 2.284 3.968 ( 0.000 0.000 4.358) 4.358 3.983 ( 0.000 0.000 3.146) 3.146 4.331 ( 0.000 0.000 1.951) 1.951 4.332 ( 0.000 0.000 2.210) 2.210 4.510 ( 0.000 0.000 4.840) 4.840 4.527 ( 0.000 0.000 -0.225) 0.225 4.545 ( 0.000 0.000 -0.540) 0.540 4.582 ( 0.000 0.000 0.900) 0.900 4.729 ( 0.000 0.000 0.944) 0.944 4.879 ( 0.000 0.000 -3.371) 3.371 5.282 ( 0.000 0.000 0.010) 0.010 5.328 ( 0.000 0.000 0.340) 0.340 5.346 ( 0.000 0.000 -1.633) 1.633 5.354 ( 0.000 0.000 0.656) 0.656 5.357 ( 0.000 0.000 0.040) 0.040 5.378 ( 0.000 0.000 -1.128) 1.128 5.462 ( 0.000 0.000 -1.349) 1.349 5.469 ( 0.000 0.000 -3.027) 3.027 6.398 ( 0.000 0.000 0.457) 0.457 6.450 ( 0.000 0.000 -0.842) 0.842 6.464 ( 0.000 0.000 -0.157) 0.157 6.488 ( 0.000 0.000 -1.154) 1.154 6.562 ( 0.000 0.000 0.659) 0.659 6.581 ( 0.000 0.000 0.157) 0.157 6.888 ( 0.000 0.000 0.587) 0.587 6.902 ( 0.000 0.000 0.213) 0.213 7.082 ( 0.000 0.000 2.440) 2.440 7.083 ( 0.000 0.000 3.243) 3.243 7.185 ( 0.000 0.000 1.938) 1.938 7.248 ( 0.000 0.000 0.497) 0.497 9.031 ( 0.000 0.000 0.181) 0.181 9.045 ( 0.000 0.000 -0.142) 0.142 9.116 ( 0.000 0.000 1.006) 1.006 9.145 ( 0.000 0.000 0.213) 0.213 9.272 ( 0.000 0.000 2.059) 2.059 9.303 ( 0.000 0.000 -0.113) 0.113 9.320 ( 0.000 0.000 -0.555) 0.555 9.323 ( 0.000 0.000 0.672) 0.672 9.388 ( 0.000 0.000 0.164) 0.164 9.391 ( 0.000 0.000 0.094) 0.094 9.538 ( 0.000 0.000 1.321) 1.321 9.634 ( 0.000 0.000 -1.889) 1.889 9.786 ( 0.000 0.000 -0.587) 0.587 9.813 ( 0.000 0.000 0.003) 0.003 9.871 ( 0.000 0.000 -2.364) 2.364 9.896 ( 0.000 0.000 -1.687) 1.687 30.744 ( 0.000 0.000 0.436) 0.436 30.790 ( 0.000 0.000 -0.660) 0.660 30.915 ( 0.000 0.000 0.123) 0.123 30.994 ( 0.000 0.000 -2.327) 2.327 ======================= Grid point 51 (20/36) ======================= q-point: ( 0.25 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.71e-05 2.71e-05 2.71e-05 2.71e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 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 ( 7.635 0.000 8.480) 11.411 0.711 ( 4.963 0.000 12.990) 13.906 0.850 ( 1.627 0.000 5.515) 5.751 0.853 ( -1.771 0.000 4.679) 5.003 0.975 ( -0.378 0.000 -0.375) 0.533 0.982 ( -6.787 0.000 4.665) 8.236 1.047 ( 2.457 0.000 2.016) 3.178 1.127 ( 7.602 0.000 -1.242) 7.703 1.142 ( 2.144 0.000 -1.100) 2.409 1.250 ( -0.399 0.000 -1.675) 1.722 1.312 ( -6.930 0.000 4.721) 8.385 1.338 ( -0.388 0.000 1.936) 1.975 1.368 ( 0.553 0.000 -0.389) 0.676 1.388 ( -3.414 0.000 1.347) 3.670 1.418 ( 0.924 0.000 5.610) 5.685 1.450 ( -0.024 0.000 3.776) 3.776 1.480 ( -0.731 0.000 -1.801) 1.943 1.529 ( -0.793 0.000 -4.929) 4.992 1.628 ( 2.473 0.000 -1.077) 2.698 1.657 ( 0.455 0.000 0.547) 0.712 1.758 ( 1.601 0.000 0.963) 1.869 1.781 ( 0.720 0.000 9.897) 9.923 1.842 ( -0.080 0.000 7.634) 7.634 1.869 ( -0.647 0.000 -2.983) 3.053 1.947 ( -0.923 0.000 -1.146) 1.472 2.013 ( -1.573 0.000 -2.248) 2.744 2.080 ( -0.967 0.000 -1.930) 2.159 2.144 ( 0.314 0.000 -0.118) 0.336 2.173 ( -1.330 0.000 -3.678) 3.911 2.197 ( 0.443 0.000 -1.749) 1.804 2.291 ( -0.820 0.000 -3.134) 3.239 2.315 ( -0.299 0.000 2.387) 2.406 2.325 ( -0.727 0.000 0.778) 1.065 2.380 ( -1.387 0.000 1.378) 1.955 2.432 ( 2.413 0.000 1.642) 2.918 2.540 ( -2.084 0.000 0.149) 2.090 2.618 ( 2.483 0.000 3.336) 4.159 2.668 ( -0.047 0.000 0.246) 0.250 2.676 ( -0.185 0.000 0.545) 0.576 2.733 ( -2.283 0.000 1.807) 2.912 2.832 ( 1.967 0.000 -0.079) 1.969 2.899 ( -1.418 0.000 0.551) 1.521 2.932 ( 3.224 0.000 2.155) 3.878 2.992 ( 3.007 0.000 2.049) 3.639 3.033 ( 0.547 0.000 -1.697) 1.783 3.042 ( -1.631 0.000 -0.954) 1.889 3.172 ( 2.078 0.000 3.162) 3.784 3.284 ( -2.262 0.000 0.500) 2.316 3.471 ( 1.881 0.000 2.367) 3.024 3.558 ( -0.237 0.000 0.311) 0.391 3.581 ( -0.738 0.000 4.717) 4.775 3.648 ( -0.573 0.000 1.814) 1.902 3.680 ( 1.288 0.000 2.783) 3.066 3.697 ( -0.144 0.000 2.044) 2.049 3.724 ( -0.574 0.000 2.520) 2.584 3.743 ( -0.551 0.000 1.993) 2.068 3.801 ( 1.610 0.000 1.895) 2.487 3.844 ( 1.592 0.000 1.558) 2.227 3.944 ( -2.039 0.000 4.532) 4.970 3.964 ( -1.744 0.000 3.286) 3.720 4.330 ( -0.070 0.000 2.027) 2.028 4.332 ( -0.074 0.000 2.099) 2.100 4.517 ( 0.838 0.000 4.376) 4.455 4.530 ( 0.231 0.000 -0.269) 0.354 4.542 ( -0.283 0.000 -0.487) 0.563 4.577 ( -1.034 0.000 1.389) 1.732 4.746 ( 2.106 0.000 0.126) 2.110 4.856 ( -2.278 0.000 -2.716) 3.545 5.289 ( 0.642 0.000 0.041) 0.643 5.320 ( -0.714 0.000 0.193) 0.740 5.352 ( 0.539 0.000 -1.448) 1.545 5.368 ( 1.232 0.000 -0.163) 1.242 5.374 ( -0.412 0.000 -1.174) 1.244 5.380 ( 2.017 0.000 0.306) 2.040 5.445 ( -1.233 0.000 -2.025) 2.371 5.466 ( -0.714 0.000 -2.588) 2.685 6.403 ( 0.551 0.000 0.350) 0.653 6.441 ( -0.951 0.000 -0.529) 1.088 6.460 ( -0.252 0.000 -0.061) 0.260 6.476 ( -0.921 0.000 -0.848) 1.252 6.565 ( 0.260 0.000 0.596) 0.651 6.578 ( -0.296 0.000 0.244) 0.384 6.891 ( 0.231 0.000 0.513) 0.563 6.901 ( -0.177 0.000 0.251) 0.307 7.090 ( 1.069 0.000 2.873) 3.065 7.108 ( 1.485 0.000 2.640) 3.029 7.185 ( 0.315 0.000 1.373) 1.409 7.239 ( -1.043 0.000 0.422) 1.125 9.033 ( 0.149 0.000 0.112) 0.186 9.043 ( -0.253 0.000 -0.134) 0.286 9.115 ( 0.039 0.000 0.814) 0.815 9.136 ( -0.849 0.000 0.190) 0.869 9.306 ( 0.233 0.000 -0.167) 0.287 9.311 ( 4.079 0.000 1.946) 4.519 9.317 ( -0.238 0.000 -0.477) 0.533 9.362 ( 3.502 0.000 0.702) 3.571 9.388 ( 0.047 0.000 0.141) 0.149 9.390 ( -0.039 0.000 0.093) 0.101 9.506 ( -3.249 0.000 0.935) 3.381 9.560 ( -6.326 0.000 -0.316) 6.334 9.793 ( 0.661 0.000 -0.564) 0.869 9.817 ( -0.076 0.000 -0.640) 0.644 9.882 ( 0.926 0.000 -2.002) 2.206 9.897 ( 0.097 0.000 -1.678) 1.681 30.768 ( 2.411 0.000 0.365) 2.439 30.820 ( 2.715 0.000 -1.197) 2.967 30.894 ( -2.053 0.000 0.176) 2.060 30.964 ( -2.848 0.000 -1.952) 3.453 ======================= Grid point 52 (21/36) ======================= q-point: (-0.50 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.71e-05 2.71e-05 2.71e-05 2.71e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.731 ( -7.139 0.000 5.613) 9.081 0.731 ( 7.139 0.000 5.613) 9.081 0.836 ( -7.738 0.000 8.954) 11.834 0.836 ( 7.738 0.000 8.954) 11.834 0.946 ( -3.235 0.000 0.340) 3.253 0.946 ( 3.235 0.000 0.340) 3.253 1.149 ( -8.377 0.000 5.162) 9.840 1.149 ( 8.377 0.000 5.162) 9.840 1.206 ( -3.557 0.000 -1.361) 3.809 1.206 ( 3.557 0.000 -1.361) 3.809 1.282 ( -7.453 0.000 -0.179) 7.455 1.282 ( 7.453 0.000 -0.179) 7.455 1.352 ( -1.695 0.000 -0.093) 1.697 1.352 ( 1.695 0.000 -0.093) 1.697 1.441 ( -1.069 0.000 5.371) 5.477 1.441 ( 1.069 0.000 5.371) 5.477 1.500 ( -1.973 0.000 -3.639) 4.140 1.500 ( 1.973 0.000 -3.639) 4.140 1.655 ( -0.757 0.000 0.329) 0.825 1.655 ( 0.757 0.000 0.329) 0.825 1.812 ( -2.326 0.000 9.927) 10.196 1.812 ( 2.326 0.000 9.927) 10.196 1.821 ( -3.980 0.000 -0.297) 3.992 1.821 ( 3.980 0.000 -0.297) 3.992 1.970 ( -2.567 0.000 -2.688) 3.716 1.970 ( 2.567 0.000 -2.688) 3.716 2.105 ( -3.004 0.000 -2.778) 4.091 2.105 ( 3.004 0.000 -2.778) 4.091 2.183 ( -1.525 0.000 -2.105) 2.600 2.183 ( 1.525 0.000 -2.105) 2.600 2.297 ( -1.418 0.000 -1.979) 2.434 2.297 ( 1.418 0.000 -1.979) 2.434 2.338 ( -2.214 0.000 2.124) 3.069 2.338 ( 2.214 0.000 2.124) 3.069 2.490 ( -3.077 0.000 1.474) 3.412 2.490 ( 3.077 0.000 1.474) 3.412 2.671 ( -0.286 0.000 0.440) 0.525 2.671 ( 0.286 0.000 0.440) 0.525 2.680 ( -3.315 0.000 4.108) 5.279 2.680 ( 3.315 0.000 4.108) 5.279 2.869 ( -1.802 0.000 -1.163) 2.145 2.869 ( 1.802 0.000 -1.163) 2.145 2.996 ( -3.153 0.000 0.092) 3.155 2.996 ( 3.153 0.000 0.092) 3.155 3.032 ( -0.943 0.000 1.172) 1.504 3.032 ( 0.943 0.000 1.172) 1.504 3.227 ( -3.348 0.000 1.916) 3.858 3.227 ( 3.348 0.000 1.916) 3.858 3.515 ( -2.648 0.000 2.505) 3.645 3.515 ( 2.648 0.000 2.505) 3.645 3.615 ( -2.494 0.000 1.715) 3.027 3.615 ( 2.494 0.000 1.715) 3.027 3.697 ( -0.140 0.000 2.732) 2.735 3.697 ( 0.140 0.000 2.732) 2.735 3.725 ( -0.974 0.000 2.008) 2.232 3.725 ( 0.974 0.000 2.008) 2.232 3.844 ( -2.108 0.000 1.772) 2.754 3.844 ( 2.108 0.000 1.772) 2.754 3.930 ( -1.237 0.000 3.936) 4.126 3.930 ( 1.237 0.000 3.936) 4.126 4.330 ( -0.088 0.000 2.044) 2.046 4.330 ( 0.088 0.000 2.044) 2.046 4.535 ( -0.357 0.000 -0.372) 0.516 4.535 ( 0.357 0.000 -0.372) 0.516 4.544 ( -1.956 0.000 3.060) 3.632 4.544 ( 1.956 0.000 3.060) 3.632 4.801 ( -3.214 0.000 -1.510) 3.551 4.801 ( 3.214 0.000 -1.510) 3.551 5.304 ( -0.922 0.000 0.109) 0.929 5.304 ( 0.922 0.000 0.109) 0.929 5.364 ( -0.643 0.000 -1.292) 1.443 5.364 ( 0.643 0.000 -1.292) 1.443 5.394 ( -1.097 0.000 0.272) 1.130 5.394 ( 1.097 0.000 0.272) 1.130 5.443 ( -1.395 0.000 -2.792) 3.121 5.443 ( 1.395 0.000 -2.792) 3.121 6.419 ( -1.141 0.000 0.064) 1.143 6.419 ( 1.141 0.000 0.064) 1.143 6.462 ( -0.505 0.000 -0.433) 0.665 6.462 ( 0.505 0.000 -0.433) 0.665 6.571 ( -0.391 0.000 0.432) 0.583 6.571 ( 0.391 0.000 0.432) 0.583 6.896 ( -0.286 0.000 0.365) 0.464 6.896 ( 0.286 0.000 0.365) 0.464 7.112 ( -0.903 0.000 2.927) 3.063 7.112 ( 0.903 0.000 2.927) 3.063 7.209 ( -1.901 0.000 0.472) 1.959 7.209 ( 1.901 0.000 0.472) 1.959 9.037 ( -0.301 0.000 -0.034) 0.303 9.037 ( 0.301 0.000 -0.034) 0.303 9.121 ( -0.593 0.000 0.464) 0.753 9.121 ( 0.593 0.000 0.464) 0.753 9.311 ( -0.333 0.000 -0.310) 0.455 9.311 ( 0.333 0.000 -0.310) 0.455 9.389 ( -0.064 0.000 0.106) 0.123 9.389 ( 0.064 0.000 0.106) 0.123 9.409 ( -4.682 0.000 1.851) 5.035 9.409 ( 4.682 0.000 1.851) 5.035 9.449 ( -3.637 0.000 0.007) 3.637 9.449 ( 3.637 0.000 0.007) 3.637 9.807 ( -0.787 0.000 -0.682) 1.041 9.807 ( 0.787 0.000 -0.682) 1.041 9.895 ( -0.375 0.000 -1.731) 1.771 9.895 ( 0.375 0.000 -1.731) 1.771 30.825 ( -3.040 0.000 -0.031) 3.040 30.825 ( 3.040 0.000 -0.031) 3.040 30.900 ( -3.461 0.000 -1.344) 3.713 30.900 ( 3.461 0.000 -1.344) 3.713 ======================= Grid point 55 (22/36) ======================= q-point: ( 0.00 0.20 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.71e-05 2.71e-05 2.71e-05 2.71e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.552 ( 0.000 5.069 7.859) 9.352 0.591 ( 0.000 -1.563 10.121) 10.241 0.909 ( 0.000 -5.629 1.294) 5.776 0.931 ( 0.000 1.821 2.289) 2.925 0.940 ( 0.000 2.268 1.871) 2.940 0.973 ( 0.000 -2.435 1.861) 3.065 0.997 ( 0.000 2.080 1.847) 2.782 1.073 ( 0.000 1.623 1.825) 2.442 1.215 ( 0.000 -1.509 2.484) 2.907 1.224 ( 0.000 0.884 4.319) 4.409 1.295 ( 0.000 0.702 3.038) 3.118 1.314 ( 0.000 -3.305 -1.735) 3.733 1.357 ( 0.000 -2.463 2.244) 3.332 1.367 ( 0.000 -1.056 2.041) 2.299 1.450 ( 0.000 1.298 -2.344) 2.679 1.473 ( 0.000 2.062 1.137) 2.355 1.554 ( 0.000 2.695 0.690) 2.782 1.560 ( 0.000 -0.597 1.332) 1.460 1.577 ( 0.000 1.630 1.272) 2.067 1.627 ( 0.000 -1.282 0.646) 1.436 1.719 ( 0.000 -2.570 -0.326) 2.591 1.807 ( 0.000 -4.808 -2.879) 5.604 1.824 ( 0.000 3.743 7.132) 8.055 1.880 ( 0.000 2.831 5.198) 5.919 1.973 ( 0.000 0.827 -1.507) 1.719 2.062 ( 0.000 2.556 -1.894) 3.181 2.135 ( 0.000 0.209 -0.651) 0.684 2.135 ( 0.000 0.819 -0.612) 1.022 2.186 ( 0.000 0.527 -1.181) 1.293 2.200 ( 0.000 1.139 -0.070) 1.141 2.300 ( 0.000 -1.520 3.195) 3.538 2.305 ( 0.000 1.201 -2.909) 3.147 2.358 ( 0.000 1.869 2.072) 2.790 2.408 ( 0.000 2.743 -0.952) 2.904 2.434 ( 0.000 0.963 0.811) 1.258 2.508 ( 0.000 -3.462 -0.956) 3.592 2.630 ( 0.000 1.021 0.227) 1.046 2.676 ( 0.000 -0.372 3.136) 3.158 2.691 ( 0.000 0.241 -0.203) 0.315 2.719 ( 0.000 -2.697 0.500) 2.743 2.839 ( 0.000 3.740 0.163) 3.743 2.899 ( 0.000 0.131 1.872) 1.877 2.922 ( 0.000 -0.643 2.301) 2.389 2.949 ( 0.000 1.084 -0.053) 1.085 3.028 ( 0.000 0.606 -1.100) 1.256 3.055 ( 0.000 -0.038 0.671) 0.672 3.149 ( 0.000 -0.756 2.914) 3.011 3.266 ( 0.000 -3.756 -0.404) 3.778 3.447 ( 0.000 -0.042 2.211) 2.211 3.524 ( 0.000 -2.368 0.332) 2.391 3.569 ( 0.000 -1.909 4.237) 4.648 3.585 ( 0.000 -3.405 2.834) 4.431 3.714 ( 0.000 2.313 2.304) 3.265 3.738 ( 0.000 1.249 3.208) 3.442 3.744 ( 0.000 2.230 1.558) 2.720 3.769 ( 0.000 1.897 2.643) 3.253 3.806 ( 0.000 1.110 1.689) 2.021 3.820 ( 0.000 -0.201 2.494) 2.502 3.953 ( 0.000 -1.213 3.724) 3.917 3.970 ( 0.000 -1.145 2.921) 3.137 4.346 ( 0.000 1.283 1.520) 1.989 4.350 ( 0.000 1.650 1.643) 2.328 4.457 ( 0.000 -2.689 1.896) 3.290 4.507 ( 0.000 -3.144 -0.943) 3.282 4.573 ( 0.000 1.956 1.901) 2.728 4.585 ( 0.000 0.182 1.523) 1.534 4.713 ( 0.000 -1.424 1.351) 1.963 4.807 ( 0.000 -5.831 -0.136) 5.832 5.286 ( 0.000 -0.288 0.179) 0.339 5.317 ( 0.000 0.200 -0.864) 0.887 5.330 ( 0.000 -1.315 -1.071) 1.696 5.356 ( 0.000 0.094 0.309) 0.323 5.360 ( 0.000 0.177 0.194) 0.263 5.373 ( 0.000 -0.530 -1.677) 1.759 5.471 ( 0.000 0.640 -1.132) 1.300 5.475 ( 0.000 0.497 -2.201) 2.257 6.399 ( 0.000 0.141 0.440) 0.462 6.438 ( 0.000 -1.708 0.028) 1.708 6.457 ( 0.000 -0.303 -0.191) 0.359 6.462 ( 0.000 -0.126 -0.143) 0.191 6.601 ( 0.000 3.574 0.600) 3.624 6.665 ( 0.000 5.486 -2.290) 5.945 6.870 ( 0.000 -3.032 0.360) 3.053 6.874 ( 0.000 -1.430 0.156) 1.439 7.078 ( 0.000 -0.346 3.069) 3.088 7.079 ( 0.000 -0.294 2.432) 2.450 7.190 ( 0.000 0.494 2.124) 2.181 7.242 ( 0.000 -0.608 0.790) 0.997 9.039 ( 0.000 0.736 0.305) 0.797 9.051 ( 0.000 0.520 -0.107) 0.531 9.108 ( 0.000 -0.763 0.770) 1.084 9.128 ( 0.000 -1.525 0.251) 1.545 9.271 ( 0.000 0.013 1.789) 1.789 9.284 ( 0.000 -2.337 -0.275) 2.353 9.290 ( 0.000 -0.760 0.757) 1.072 9.335 ( 0.000 -3.540 -0.104) 3.542 9.351 ( 0.000 1.884 0.082) 1.886 9.399 ( 0.000 0.569 -0.386) 0.687 9.601 ( 0.000 4.507 1.176) 4.658 9.681 ( 0.000 3.067 -1.860) 3.587 9.802 ( 0.000 1.481 -0.720) 1.647 9.816 ( 0.000 0.401 -0.376) 0.550 9.864 ( 0.000 -0.657 -2.275) 2.368 9.890 ( 0.000 -0.539 -1.648) 1.734 30.749 ( 0.000 0.527 0.348) 0.632 30.787 ( 0.000 -0.311 -0.544) 0.626 30.911 ( 0.000 -0.293 0.055) 0.298 30.970 ( 0.000 -2.027 -1.502) 2.523 ======================= Grid point 56 (23/36) ======================= q-point: ( 0.25 0.20 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.71e-05 2.71e-05 2.71e-05 2.71e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.634 ( 6.045 2.840 5.782) 8.834 0.656 ( 7.185 0.120 9.857) 12.198 0.882 ( -3.751 0.953 2.010) 4.361 0.897 ( -1.441 -1.165 3.349) 3.828 0.956 ( -1.581 -1.638 0.967) 2.474 0.983 ( -0.861 1.724 3.415) 3.921 1.042 ( 5.929 -1.406 1.612) 6.303 1.081 ( 2.892 0.371 1.754) 3.402 1.196 ( 1.886 1.992 1.567) 3.160 1.258 ( -1.251 -5.668 1.166) 5.920 1.271 ( -2.006 2.601 1.872) 3.781 1.320 ( -3.310 1.566 1.257) 3.871 1.327 ( 0.145 -2.155 0.150) 2.165 1.366 ( -0.166 -2.309 2.405) 3.338 1.448 ( 0.914 0.868 -0.720) 1.452 1.479 ( 0.766 1.901 -0.591) 2.132 1.526 ( -1.946 3.743 1.912) 4.632 1.568 ( -1.180 2.598 1.454) 3.202 1.596 ( 2.484 -2.123 1.089) 3.444 1.631 ( 0.406 -0.712 1.095) 1.368 1.702 ( -0.646 -3.805 1.217) 4.046 1.811 ( 0.999 -1.736 3.861) 4.349 1.844 ( -2.411 -1.080 1.332) 2.959 1.853 ( -0.298 1.731 4.419) 4.756 1.974 ( 1.423 3.136 -2.033) 3.999 2.050 ( -1.369 3.332 -2.160) 4.200 2.133 ( -0.061 1.393 -1.175) 1.823 2.150 ( 0.757 0.199 0.280) 0.832 2.161 ( -1.626 1.125 -1.079) 2.252 2.202 ( 0.012 0.282 -2.012) 2.032 2.296 ( -0.391 -0.168 -1.299) 1.367 2.317 ( -0.130 0.077 -0.052) 0.160 2.336 ( -0.095 2.102 1.780) 2.756 2.410 ( -1.950 1.776 -0.066) 2.638 2.449 ( 2.457 1.773 1.002) 3.192 2.508 ( -0.053 -2.383 0.135) 2.387 2.633 ( 0.440 0.677 1.552) 1.750 2.662 ( -1.022 -0.411 2.993) 3.189 2.693 ( 0.119 0.742 0.342) 0.826 2.717 ( -0.621 -1.648 0.593) 1.858 2.851 ( 1.306 2.364 -0.295) 2.717 2.908 ( 0.609 0.205 2.439) 2.522 2.926 ( 0.311 0.558 -0.734) 0.973 2.967 ( 1.729 -2.118 0.593) 2.798 3.020 ( -0.054 0.375 1.921) 1.958 3.067 ( -0.407 0.674 -1.154) 1.397 3.156 ( 1.461 -1.629 3.061) 3.763 3.249 ( -1.839 -3.402 0.366) 3.885 3.470 ( 2.144 0.160 1.969) 2.915 3.529 ( 0.202 -2.221 1.025) 2.455 3.565 ( -0.074 -1.238 3.525) 3.736 3.593 ( 0.321 -3.145 2.766) 4.201 3.716 ( 0.244 2.332 2.394) 3.352 3.726 ( -0.748 1.313 2.819) 3.199 3.743 ( -0.556 1.541 2.345) 2.860 3.759 ( -0.816 1.423 2.173) 2.723 3.806 ( 1.110 0.459 2.288) 2.584 3.845 ( 1.465 0.053 1.836) 2.349 3.931 ( -1.940 -1.111 3.988) 4.571 3.951 ( -1.744 -1.148 3.103) 3.740 4.342 ( -0.104 1.130 1.510) 1.889 4.351 ( -0.166 1.680 1.425) 2.210 4.473 ( 1.514 -2.750 1.415) 3.443 4.509 ( 0.078 -2.915 -0.803) 3.024 4.555 ( -0.753 1.537 2.531) 3.055 4.591 ( -0.720 0.852 1.319) 1.727 4.725 ( 1.455 -2.000 0.865) 2.620 4.795 ( -1.253 -5.117 -0.397) 5.284 5.287 ( 0.161 -0.327 0.164) 0.400 5.306 ( -0.693 -0.572 -0.124) 0.907 5.333 ( 0.214 -1.475 -1.087) 1.845 5.350 ( -0.641 -1.092 -0.604) 1.403 5.384 ( 2.089 0.670 -0.730) 2.312 5.394 ( 1.784 0.658 -0.597) 1.993 5.455 ( -1.236 0.820 -1.532) 2.132 5.470 ( -0.839 0.305 -1.926) 2.123 6.404 ( 0.563 0.138 0.333) 0.668 6.438 ( -0.081 -1.030 -0.258) 1.065 6.446 ( -0.918 -0.489 0.228) 1.065 6.456 ( -0.535 -0.392 -0.131) 0.676 6.607 ( 0.633 3.759 0.363) 3.829 6.650 ( -1.328 5.088 -1.448) 5.455 6.870 ( -0.035 -2.914 0.339) 2.934 6.872 ( -0.130 -1.786 0.183) 1.800 7.092 ( 1.476 0.158 2.797) 3.166 7.109 ( 2.180 0.032 2.312) 3.178 7.183 ( -0.433 -0.015 1.828) 1.878 7.231 ( -1.221 -0.775 0.767) 1.637 9.039 ( 0.088 0.661 0.250) 0.712 9.048 ( -0.257 0.508 -0.067) 0.573 9.106 ( -0.084 -0.878 0.732) 1.146 9.121 ( -0.623 -1.319 0.306) 1.491 9.268 ( -0.027 -1.346 0.830) 1.581 9.280 ( -0.347 -2.303 -0.194) 2.337 9.305 ( 1.208 -1.680 0.897) 2.255 9.333 ( -0.267 -3.582 0.216) 3.598 9.394 ( 3.995 2.705 0.267) 4.832 9.422 ( 2.502 1.938 -0.180) 3.170 9.567 ( -3.270 4.125 0.820) 5.327 9.612 ( -5.918 3.434 -0.730) 6.882 9.808 ( 0.519 1.377 -0.777) 1.664 9.824 ( 0.161 0.645 -0.882) 1.104 9.876 ( 0.982 -0.553 -1.904) 2.212 9.892 ( 0.092 -0.540 -1.633) 1.722 30.772 ( 2.314 0.459 0.276) 2.375 30.815 ( 2.596 -0.518 -0.932) 2.807 30.890 ( -2.095 -0.260 0.108) 2.114 30.944 ( -2.517 -1.745 -1.358) 3.350 ======================= Grid point 57 (24/36) ======================= q-point: (-0.50 0.20 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.71e-05 2.71e-05 2.71e-05 2.71e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 53 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.747 ( -3.740 0.605 4.970) 6.249 0.747 ( 3.740 0.605 4.970) 6.249 0.828 ( -3.513 1.953 6.773) 7.876 0.828 ( 3.513 1.953 6.773) 7.876 0.956 ( -1.340 -1.711 0.279) 2.192 0.956 ( 1.340 -1.711 0.279) 2.192 1.158 ( -5.853 1.586 2.283) 6.479 1.158 ( 5.853 1.586 2.283) 6.479 1.192 ( -3.911 -3.722 0.660) 5.439 1.192 ( 3.911 -3.722 0.660) 5.439 1.261 ( -3.442 2.154 1.171) 4.226 1.261 ( 3.442 2.154 1.171) 4.226 1.344 ( -1.713 -0.984 0.296) 1.997 1.344 ( 1.713 -0.984 0.296) 1.997 1.479 ( -1.864 0.620 -1.456) 2.445 1.479 ( 1.864 0.620 -1.456) 2.445 1.526 ( -2.754 3.703 2.981) 5.494 1.526 ( 2.754 3.703 2.981) 5.494 1.629 ( -0.936 -1.350 1.489) 2.217 1.629 ( 0.936 -1.350 1.489) 2.217 1.744 ( -4.827 -3.348 3.931) 7.068 1.744 ( 4.827 -3.348 3.931) 7.068 1.848 ( -1.334 -0.499 2.116) 2.551 1.848 ( 1.334 -0.499 2.116) 2.551 2.014 ( -2.243 3.820 -2.265) 4.975 2.014 ( 2.243 3.820 -2.265) 4.975 2.133 ( -0.325 1.992 -0.413) 2.060 2.133 ( 0.325 1.992 -0.413) 2.060 2.183 ( -1.678 0.157 -2.270) 2.828 2.183 ( 1.678 0.157 -2.270) 2.828 2.300 ( -0.970 0.227 -0.870) 1.323 2.300 ( 0.970 0.227 -0.870) 1.323 2.363 ( -2.407 1.935 0.819) 3.195 2.363 ( 2.407 1.935 0.819) 3.195 2.492 ( -1.770 0.228 0.869) 1.985 2.492 ( 1.770 0.228 0.869) 1.985 2.646 ( -0.752 -0.634 2.942) 3.102 2.646 ( 0.752 -0.634 2.942) 3.102 2.700 ( -0.764 0.358 0.726) 1.113 2.700 ( 0.764 0.358 0.726) 1.113 2.884 ( -1.949 1.410 -0.859) 2.555 2.884 ( 1.949 1.410 -0.859) 2.555 2.967 ( -2.200 -2.013 1.417) 3.301 2.967 ( 2.200 -2.013 1.417) 3.301 3.038 ( -1.858 0.248 0.798) 2.037 3.038 ( 1.858 0.248 0.798) 2.037 3.202 ( -2.807 -2.423 1.591) 4.035 3.202 ( 2.807 -2.423 1.591) 4.035 3.512 ( -1.884 -0.112 2.395) 3.049 3.512 ( 1.884 -0.112 2.395) 3.049 3.582 ( -1.419 -2.408 2.084) 3.486 3.582 ( 1.419 -2.408 2.084) 3.486 3.719 ( -0.311 1.561 3.109) 3.493 3.719 ( 0.311 1.561 3.109) 3.493 3.741 ( -0.884 1.190 1.931) 2.434 3.741 ( 0.884 1.190 1.931) 2.434 3.843 ( -2.017 0.037 1.963) 2.815 3.843 ( 2.017 0.037 1.963) 2.815 3.918 ( -1.214 -1.133 3.741) 4.093 3.918 ( 1.214 -1.133 3.741) 4.093 4.345 ( -0.352 1.313 1.362) 1.924 4.345 ( 0.352 1.313 1.362) 1.924 4.501 ( -1.069 -2.712 0.158) 2.919 4.501 ( 1.069 -2.712 0.158) 2.919 4.563 ( -1.544 1.367 2.280) 3.074 4.563 ( 1.544 1.367 2.280) 3.074 4.762 ( -2.114 -3.525 -0.242) 4.118 4.762 ( 2.114 -3.525 -0.242) 4.118 5.294 ( -0.565 -0.640 0.122) 0.862 5.294 ( 0.565 -0.640 0.122) 0.862 5.339 ( -0.443 -1.598 -0.900) 1.887 5.339 ( 0.443 -1.598 -0.900) 1.887 5.417 ( -1.000 1.348 -0.253) 1.698 5.417 ( 1.000 1.348 -0.253) 1.698 5.445 ( -1.318 0.162 -2.254) 2.616 5.445 ( 1.318 0.162 -2.254) 2.616 6.421 ( -1.146 0.146 0.027) 1.155 6.421 ( 1.146 0.146 0.027) 1.155 6.446 ( -0.449 -0.941 0.058) 1.044 6.446 ( 0.449 -0.941 0.058) 1.044 6.625 ( -1.194 4.321 -0.324) 4.495 6.625 ( 1.194 4.321 -0.324) 4.495 6.870 ( -0.088 -2.453 0.253) 2.467 6.870 ( 0.088 -2.453 0.253) 2.467 7.121 ( -1.130 0.839 2.749) 3.088 7.121 ( 1.130 0.839 2.749) 3.088 7.198 ( -1.954 -1.056 0.868) 2.385 7.198 ( 1.954 -1.056 0.868) 2.385 9.043 ( -0.263 0.546 0.083) 0.612 9.043 ( 0.263 0.546 0.083) 0.612 9.109 ( -0.494 -1.072 0.540) 1.298 9.109 ( 0.494 -1.072 0.540) 1.298 9.272 ( -0.410 -2.155 0.142) 2.198 9.272 ( 0.410 -2.155 0.142) 2.198 9.324 ( -0.696 -3.289 0.489) 3.397 9.324 ( 0.696 -3.289 0.489) 3.397 9.479 ( -0.574 3.667 0.837) 3.805 9.479 ( 0.574 3.667 0.837) 3.805 9.504 ( -1.331 3.403 -0.330) 3.669 9.504 ( 1.331 3.403 -0.330) 3.669 9.819 ( -0.547 1.075 -0.895) 1.502 9.819 ( 0.547 1.075 -0.895) 1.502 9.890 ( -0.376 -0.536 -1.662) 1.786 9.890 ( 0.376 -0.536 -1.662) 1.786 30.827 ( -2.868 0.244 -0.061) 2.879 30.827 ( 2.868 0.244 -0.061) 2.879 30.886 ( -3.138 -1.254 -1.005) 3.526 30.886 ( 3.138 -1.254 -1.005) 3.526 ======================= Grid point 60 (25/36) ======================= q-point: ( 0.00 0.40 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.71e-05 2.71e-05 2.71e-05 2.71e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.638 ( 0.000 5.406 0.940) 5.487 0.678 ( 0.000 6.789 2.679) 7.298 0.776 ( 0.000 -6.652 -1.619) 6.846 0.831 ( 0.000 -7.135 -1.548) 7.301 0.962 ( 0.000 1.476 4.790) 5.012 1.000 ( 0.000 4.670 4.705) 6.629 1.034 ( 0.000 -4.766 5.139) 7.009 1.083 ( 0.000 -1.200 4.814) 4.961 1.177 ( 0.000 -0.956 3.487) 3.616 1.184 ( 0.000 -0.985 2.153) 2.368 1.315 ( 0.000 1.458 -1.648) 2.201 1.324 ( 0.000 -0.631 0.175) 0.655 1.371 ( 0.000 2.073 -0.438) 2.119 1.378 ( 0.000 4.087 4.317) 5.945 1.465 ( 0.000 -0.414 -4.847) 4.865 1.479 ( 0.000 -1.183 -2.045) 2.363 1.577 ( 0.000 1.371 3.801) 4.041 1.592 ( 0.000 0.537 5.701) 5.726 1.598 ( 0.000 2.605 2.632) 3.703 1.621 ( 0.000 0.809 2.032) 2.187 1.662 ( 0.000 -2.870 -0.270) 2.883 1.695 ( 0.000 -5.882 -1.657) 6.111 1.896 ( 0.000 2.687 5.401) 6.032 1.916 ( 0.000 0.537 3.722) 3.761 2.017 ( 0.000 3.447 -3.267) 4.749 2.085 ( 0.000 -1.650 -2.817) 3.265 2.125 ( 0.000 -0.449 -0.490) 0.665 2.126 ( 0.000 -0.951 0.477) 1.064 2.225 ( 0.000 2.959 0.472) 2.996 2.229 ( 0.000 1.153 1.367) 1.788 2.273 ( 0.000 -0.200 1.211) 1.227 2.318 ( 0.000 -1.565 -1.221) 1.985 2.413 ( 0.000 2.818 0.591) 2.880 2.451 ( 0.000 -1.105 -0.783) 1.354 2.456 ( 0.000 1.063 -1.275) 1.660 2.458 ( 0.000 1.093 0.393) 1.161 2.619 ( 0.000 -0.739 2.683) 2.783 2.643 ( 0.000 -2.846 0.910) 2.987 2.672 ( 0.000 0.227 1.964) 1.977 2.692 ( 0.000 -1.501 0.960) 1.782 2.900 ( 0.000 0.411 2.542) 2.575 2.902 ( 0.000 0.090 1.899) 1.901 2.954 ( 0.000 4.214 -3.397) 5.413 2.978 ( 0.000 1.496 -1.624) 2.208 3.045 ( 0.000 0.836 1.456) 1.679 3.055 ( 0.000 -0.158 1.794) 1.801 3.125 ( 0.000 -0.818 2.494) 2.625 3.170 ( 0.000 -4.947 0.362) 4.960 3.455 ( 0.000 0.628 1.255) 1.403 3.476 ( 0.000 -1.825 1.243) 2.208 3.538 ( 0.000 -0.929 2.890) 3.035 3.543 ( 0.000 -0.969 2.482) 2.665 3.743 ( 0.000 1.281 3.255) 3.498 3.763 ( 0.000 -0.316 2.637) 2.656 3.780 ( 0.000 2.018 2.706) 3.376 3.801 ( 0.000 0.445 3.122) 3.154 3.818 ( 0.000 0.221 2.612) 2.621 3.821 ( 0.000 0.277 2.579) 2.594 3.933 ( 0.000 -0.421 2.342) 2.379 3.944 ( 0.000 -1.260 2.344) 2.662 4.377 ( 0.000 1.718 0.819) 1.903 4.390 ( 0.000 2.171 0.468) 2.221 4.413 ( 0.000 -1.810 0.699) 1.941 4.441 ( 0.000 -3.005 -0.741) 3.095 4.591 ( 0.000 0.379 2.178) 2.210 4.595 ( 0.000 0.239 2.014) 2.028 4.685 ( 0.000 -0.794 2.065) 2.213 4.706 ( 0.000 -3.273 2.439) 4.082 5.281 ( 0.000 0.328 0.225) 0.398 5.301 ( 0.000 -1.434 -0.472) 1.510 5.337 ( 0.000 1.180 -2.224) 2.518 5.357 ( 0.000 -0.546 -0.748) 0.926 5.360 ( 0.000 -0.201 -1.190) 1.207 5.362 ( 0.000 -0.046 0.266) 0.270 5.482 ( 0.000 0.386 -0.942) 1.018 5.484 ( 0.000 0.226 -1.249) 1.269 6.404 ( 0.000 0.351 0.482) 0.596 6.414 ( 0.000 -0.720 0.569) 0.918 6.458 ( 0.000 0.116 -0.426) 0.442 6.460 ( 0.000 -0.089 -0.285) 0.299 6.690 ( 0.000 4.959 0.634) 5.000 6.762 ( 0.000 3.815 -2.079) 4.345 6.791 ( 0.000 -4.432 0.391) 4.449 6.832 ( 0.000 -2.751 -0.991) 2.924 7.072 ( 0.000 -0.171 2.732) 2.738 7.073 ( 0.000 -0.210 2.495) 2.504 7.205 ( 0.000 0.962 2.040) 2.255 7.225 ( 0.000 -0.996 1.463) 1.770 9.061 ( 0.000 1.408 0.410) 1.466 9.066 ( 0.000 0.951 -0.003) 0.951 9.088 ( 0.000 -1.139 0.195) 1.155 9.093 ( 0.000 -1.748 0.310) 1.775 9.255 ( 0.000 -0.313 0.181) 0.361 9.269 ( 0.000 -1.473 0.864) 1.708 9.275 ( 0.000 0.296 1.152) 1.190 9.285 ( 0.000 -0.993 0.182) 1.009 9.386 ( 0.000 1.415 -0.440) 1.482 9.403 ( 0.000 -0.267 -0.716) 0.764 9.681 ( 0.000 3.102 0.762) 3.194 9.714 ( 0.000 -0.026 -0.440) 0.441 9.826 ( 0.000 0.861 -0.724) 1.125 9.840 ( 0.000 1.816 -1.566) 2.398 9.846 ( 0.000 -1.064 -1.776) 2.070 9.872 ( 0.000 -1.284 -1.625) 2.071 30.763 ( 0.000 0.770 0.094) 0.775 30.777 ( 0.000 -0.621 -0.247) 0.668 30.910 ( 0.000 0.346 -0.157) 0.379 30.930 ( 0.000 -1.626 -0.585) 1.728 ======================= Grid point 61 (26/36) ======================= q-point: ( 0.25 0.40 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.71e-05 2.71e-05 2.71e-05 2.71e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.674 ( 4.016 4.282 2.293) 6.302 0.761 ( 6.250 4.718 2.575) 8.243 0.795 ( 2.823 -3.911 -1.181) 4.966 0.903 ( 3.816 -5.209 1.694) 6.676 0.925 ( -2.686 -0.677 2.727) 3.887 0.964 ( -3.597 -0.672 2.321) 4.333 1.011 ( 0.054 2.988 5.250) 6.040 1.131 ( 0.954 -5.610 4.374) 7.178 1.161 ( 0.316 1.972 1.834) 2.712 1.194 ( 2.203 -1.456 1.205) 2.902 1.314 ( -1.855 0.569 0.500) 2.004 1.329 ( -0.677 -0.711 -0.110) 0.988 1.359 ( -0.388 4.056 -0.910) 4.175 1.374 ( 0.248 3.827 2.344) 4.494 1.454 ( -0.433 -0.657 -3.458) 3.546 1.473 ( -0.886 -2.063 -1.907) 2.946 1.579 ( 0.154 0.757 2.439) 2.558 1.591 ( 0.698 1.871 6.960) 7.240 1.600 ( 0.348 -0.326 4.821) 4.844 1.634 ( -1.180 -2.416 1.750) 3.208 1.650 ( 2.280 3.175 -0.131) 3.911 1.735 ( 2.901 -4.586 -0.272) 5.433 1.845 ( -5.642 1.447 2.465) 6.324 1.876 ( -3.037 -0.576 3.058) 4.348 2.044 ( 2.266 3.470 -2.298) 4.739 2.098 ( 0.659 0.365 -2.952) 3.046 2.120 ( 0.237 -0.880 -1.275) 1.567 2.132 ( 0.385 -1.231 0.513) 1.388 2.222 ( -0.327 1.778 0.739) 1.954 2.228 ( 0.107 3.407 0.666) 3.473 2.274 ( -0.148 -1.166 1.137) 1.635 2.309 ( -1.008 -2.049 -0.542) 2.347 2.399 ( -0.192 3.745 0.525) 3.786 2.445 ( -1.244 2.170 -0.331) 2.523 2.463 ( 0.911 -2.364 -0.185) 2.540 2.477 ( 0.990 -0.005 -0.410) 1.071 2.628 ( 1.083 0.258 2.848) 3.058 2.664 ( 1.738 -2.676 0.748) 3.277 2.673 ( 0.019 0.940 1.540) 1.804 2.693 ( 0.075 -0.923 0.438) 1.025 2.897 ( 0.648 0.342 1.992) 2.122 2.914 ( 0.183 -0.070 0.898) 0.919 2.937 ( -1.638 2.071 -1.259) 2.925 2.967 ( -0.843 1.183 -0.929) 1.724 3.040 ( -0.052 1.626 2.278) 2.799 3.072 ( 0.954 0.006 0.396) 1.033 3.114 ( -0.465 -1.504 2.743) 3.163 3.162 ( -0.961 -4.632 0.695) 4.781 3.478 ( 2.232 0.442 1.529) 2.741 3.492 ( 1.532 -1.217 1.566) 2.506 3.542 ( 0.125 -0.594 2.615) 2.684 3.550 ( 0.316 -1.188 2.722) 2.987 3.745 ( 0.014 1.020 3.092) 3.256 3.757 ( -0.653 0.431 2.654) 2.767 3.766 ( -1.111 1.115 3.059) 3.440 3.778 ( -1.435 0.175 2.578) 2.956 3.823 ( 1.040 1.212 2.817) 3.238 3.842 ( 1.354 -0.477 2.743) 3.096 3.912 ( -2.008 -0.386 2.620) 3.323 3.924 ( -1.844 -1.321 2.542) 3.407 4.374 ( 0.004 2.127 0.611) 2.212 4.389 ( -0.365 2.058 0.195) 2.099 4.421 ( 0.879 -2.385 0.480) 2.587 4.442 ( -0.036 -3.305 -0.600) 3.359 4.592 ( 0.488 2.023 2.614) 3.341 4.608 ( 0.687 0.776 1.535) 1.853 4.680 ( -0.411 -1.895 2.151) 2.896 4.697 ( -0.830 -3.749 1.885) 4.277 5.283 ( 0.204 0.335 0.119) 0.410 5.302 ( 0.130 -1.340 -0.500) 1.436 5.311 ( -1.355 0.609 -0.750) 1.664 5.328 ( -1.342 -1.016 -0.821) 1.873 5.396 ( 2.478 0.495 -0.936) 2.694 5.401 ( 2.313 0.026 -0.992) 2.517 5.470 ( -1.139 0.536 -1.026) 1.624 5.475 ( -1.017 0.075 -1.193) 1.570 6.409 ( 0.558 0.351 0.363) 0.753 6.419 ( 0.494 -0.650 0.413) 0.915 6.447 ( -1.020 0.175 -0.253) 1.066 6.451 ( -0.865 -0.198 -0.181) 0.906 6.697 ( 0.736 4.865 0.316) 4.930 6.746 ( -1.445 4.306 -1.562) 4.803 6.793 ( 0.340 -4.492 0.368) 4.520 6.822 ( -0.886 -3.183 -0.673) 3.372 7.097 ( 2.335 0.367 2.496) 3.437 7.105 ( 2.865 -0.397 2.156) 3.607 7.191 ( -1.465 0.796 2.065) 2.654 7.211 ( -1.527 -1.115 1.500) 2.413 9.059 ( -0.103 1.286 0.403) 1.352 9.063 ( -0.252 0.946 0.092) 0.984 9.084 ( -0.244 -1.151 0.367) 1.233 9.090 ( -0.349 -1.649 0.345) 1.720 9.252 ( -0.196 -0.149 0.240) 0.344 9.259 ( -0.734 0.143 0.692) 1.018 9.271 ( -0.073 -1.569 0.318) 1.602 9.278 ( -0.523 -1.591 0.239) 1.692 9.438 ( 4.693 1.439 -0.047) 4.909 9.448 ( 4.138 0.483 -0.322) 4.178 9.636 ( -4.242 2.390 0.523) 4.897 9.655 ( -5.213 0.576 -0.206) 5.249 9.837 ( 0.661 1.251 -0.949) 1.704 9.844 ( 0.313 1.491 -1.497) 2.136 9.860 ( 1.008 -0.986 -1.513) 2.068 9.874 ( 0.124 -1.235 -1.584) 2.013 30.785 ( 2.191 0.771 0.021) 2.322 30.801 ( 2.322 -0.793 -0.406) 2.487 30.889 ( -2.078 0.384 -0.143) 2.118 30.909 ( -2.127 -1.511 -0.589) 2.675 ======================= Grid point 62 (27/36) ======================= q-point: (-0.50 0.40 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.71e-05 2.71e-05 2.71e-05 2.71e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 53 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.773 ( -5.236 2.940 3.648) 7.026 0.773 ( 5.236 2.940 3.648) 7.026 0.862 ( -3.889 -4.823 0.446) 6.212 0.862 ( 3.889 -4.823 0.446) 6.212 0.934 ( -4.710 5.885 3.960) 8.515 0.934 ( 4.710 5.885 3.960) 8.515 1.067 ( -5.374 -6.479 1.460) 8.543 1.067 ( 5.374 -6.479 1.460) 8.543 1.232 ( -5.072 2.532 0.085) 5.670 1.232 ( 5.072 2.532 0.085) 5.670 1.271 ( -4.306 -1.514 1.094) 4.694 1.271 ( 4.306 -1.514 1.094) 4.694 1.376 ( -0.773 4.371 0.137) 4.441 1.376 ( 0.773 4.371 0.137) 4.441 1.454 ( -0.635 -2.639 -1.934) 3.333 1.454 ( 0.635 -2.639 -1.934) 3.333 1.590 ( -0.482 1.690 5.314) 5.597 1.590 ( 0.482 1.690 5.314) 5.597 1.618 ( -0.984 -0.924 3.780) 4.013 1.618 ( 0.984 -0.924 3.780) 4.013 1.725 ( -5.756 2.688 1.070) 6.442 1.725 ( 5.756 2.688 1.070) 6.442 1.804 ( -4.003 -3.721 0.929) 5.544 1.804 ( 4.003 -3.721 0.929) 5.544 2.085 ( -1.697 3.004 -2.499) 4.260 2.085 ( 1.697 3.004 -2.499) 4.260 2.135 ( -0.426 -1.726 -1.281) 2.191 2.135 ( 0.426 -1.726 -1.281) 2.191 2.223 ( -0.474 3.358 0.886) 3.505 2.223 ( 0.474 3.358 0.886) 3.505 2.283 ( -1.368 -2.187 0.592) 2.646 2.283 ( 1.368 -2.187 0.592) 2.646 2.415 ( -1.585 3.376 0.078) 3.731 2.415 ( 1.585 3.376 0.078) 3.731 2.479 ( -0.634 -2.185 0.010) 2.275 2.479 ( 0.634 -2.185 0.010) 2.275 2.657 ( -1.609 1.656 2.041) 3.082 2.657 ( 1.609 1.656 2.041) 3.082 2.691 ( -0.640 -1.215 0.251) 1.396 2.691 ( 0.640 -1.215 0.251) 1.396 2.911 ( -0.578 1.045 -0.021) 1.195 2.911 ( 0.578 1.045 -0.021) 1.195 2.934 ( -2.345 -1.284 0.952) 2.838 2.934 ( 2.345 -1.284 0.952) 2.838 3.059 ( -1.727 2.578 1.659) 3.519 3.059 ( 1.727 2.578 1.659) 3.519 3.134 ( -1.832 -4.112 1.392) 4.712 3.134 ( 1.832 -4.112 1.392) 4.712 3.517 ( -0.656 0.666 2.247) 2.434 3.517 ( 0.656 0.666 2.247) 2.434 3.540 ( -0.844 -1.651 2.266) 2.928 3.540 ( 0.844 -1.651 2.266) 2.928 3.747 ( -0.613 1.048 3.143) 3.369 3.747 ( 0.613 1.048 3.143) 3.369 3.757 ( -0.723 0.124 2.528) 2.633 3.757 ( 0.723 0.124 2.528) 2.633 3.854 ( -1.589 1.247 2.439) 3.167 3.854 ( 1.589 1.247 2.439) 3.167 3.887 ( -1.238 -1.798 3.167) 3.847 3.887 ( 1.238 -1.798 3.167) 3.847 4.380 ( -0.505 2.246 0.272) 2.318 4.380 ( 0.505 2.246 0.272) 2.318 4.437 ( -0.578 -3.328 -0.205) 3.384 4.437 ( 0.578 -3.328 -0.205) 3.384 4.607 ( -0.749 3.080 2.306) 3.919 4.607 ( 0.749 3.080 2.306) 3.919 4.681 ( -0.630 -4.147 1.555) 4.474 4.681 ( 0.630 -4.147 1.555) 4.474 5.291 ( -0.690 0.424 -0.173) 0.828 5.291 ( 0.690 0.424 -0.173) 0.828 5.309 ( -0.663 -1.302 -0.587) 1.575 5.309 ( 0.663 -1.302 -0.587) 1.575 5.438 ( -1.190 0.746 -0.751) 1.593 5.438 ( 1.190 0.746 -0.751) 1.593 5.446 ( -1.257 -0.093 -1.421) 1.899 5.446 ( 1.257 -0.093 -1.421) 1.899 6.425 ( -1.074 0.298 0.034) 1.116 6.425 ( 1.074 0.298 0.034) 1.116 6.432 ( -0.901 -0.450 0.133) 1.016 6.432 ( 0.901 -0.450 0.133) 1.016 6.718 ( -1.407 4.642 -0.498) 4.876 6.718 ( 1.407 4.642 -0.498) 4.876 6.805 ( -0.838 -3.941 -0.102) 4.030 6.805 ( 0.838 -3.941 -0.102) 4.030 7.143 ( -1.585 1.314 2.298) 3.086 7.143 ( 1.585 1.314 2.298) 3.086 7.171 ( -1.907 -1.453 1.633) 2.901 7.171 ( 1.907 -1.453 1.633) 2.901 9.059 ( -0.106 1.057 0.279) 1.098 9.059 ( 0.106 1.057 0.279) 1.098 9.084 ( -0.209 -1.363 0.462) 1.454 9.084 ( 0.209 -1.363 0.462) 1.454 9.251 ( -0.153 0.062 0.200) 0.259 9.251 ( 0.153 0.062 0.200) 0.259 9.271 ( -0.188 -1.879 0.285) 1.910 9.271 ( 0.188 -1.879 0.285) 1.910 9.537 ( -1.635 1.867 0.399) 2.514 9.537 ( 1.635 1.867 0.399) 2.514 9.548 ( -2.127 0.817 -0.194) 2.287 9.548 ( 2.127 0.817 -0.194) 2.287 9.846 ( -0.202 1.487 -1.242) 1.948 9.846 ( 0.202 1.487 -1.242) 1.948 9.873 ( -0.317 -1.152 -1.483) 1.905 9.873 ( 0.317 -1.152 -1.483) 1.905 30.836 ( -2.596 0.762 -0.182) 2.711 30.836 ( 2.596 0.762 -0.182) 2.711 30.858 ( -2.663 -1.342 -0.483) 3.021 30.858 ( 2.663 -1.342 -0.483) 3.021 ======================= Grid point 75 (28/36) ======================= q-point: ( 0.00 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.71e-05 2.71e-05 2.71e-05 2.71e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.705 ( 0.000 0.000 9.198) 9.198 0.880 ( 0.000 0.000 -6.053) 6.053 0.940 ( 0.000 0.000 1.101) 1.101 0.941 ( 0.000 0.000 0.659) 0.659 0.954 ( 0.000 0.000 11.766) 11.766 1.028 ( 0.000 0.000 1.864) 1.864 1.051 ( 0.000 0.000 -0.258) 0.258 1.063 ( 0.000 0.000 0.274) 0.274 1.138 ( 0.000 0.000 0.238) 0.238 1.220 ( 0.000 0.000 -3.645) 3.645 1.356 ( 0.000 0.000 -2.454) 2.454 1.364 ( 0.000 0.000 0.013) 0.013 1.431 ( 0.000 0.000 0.545) 0.545 1.450 ( 0.000 0.000 1.586) 1.586 1.455 ( 0.000 0.000 0.915) 0.915 1.459 ( 0.000 0.000 -2.656) 2.656 1.490 ( 0.000 0.000 1.961) 1.961 1.496 ( 0.000 0.000 1.499) 1.499 1.597 ( 0.000 0.000 1.290) 1.290 1.633 ( 0.000 0.000 -1.801) 1.801 1.763 ( 0.000 0.000 0.920) 0.920 1.795 ( 0.000 0.000 -2.240) 2.240 1.867 ( 0.000 0.000 2.630) 2.630 1.925 ( 0.000 0.000 -1.050) 1.050 2.011 ( 0.000 0.000 2.659) 2.659 2.044 ( 0.000 0.000 2.234) 2.234 2.097 ( 0.000 0.000 -0.047) 0.047 2.121 ( 0.000 0.000 -1.766) 1.766 2.144 ( 0.000 0.000 0.607) 0.607 2.167 ( 0.000 0.000 -1.062) 1.062 2.273 ( 0.000 0.000 2.163) 2.163 2.346 ( 0.000 0.000 -2.125) 2.125 2.399 ( 0.000 0.000 2.401) 2.401 2.400 ( 0.000 0.000 1.443) 1.443 2.441 ( 0.000 0.000 1.339) 1.339 2.505 ( 0.000 0.000 -3.620) 3.620 2.625 ( 0.000 0.000 1.677) 1.677 2.679 ( 0.000 0.000 0.657) 0.657 2.683 ( 0.000 0.000 -3.788) 3.788 2.686 ( 0.000 0.000 0.001) 0.001 2.867 ( 0.000 0.000 1.859) 1.859 2.903 ( 0.000 0.000 -1.996) 1.996 2.969 ( 0.000 0.000 3.036) 3.036 2.996 ( 0.000 0.000 2.128) 2.128 3.015 ( 0.000 0.000 0.300) 0.300 3.023 ( 0.000 0.000 -2.068) 2.068 3.229 ( 0.000 0.000 3.211) 3.211 3.281 ( 0.000 0.000 -1.717) 1.717 3.510 ( 0.000 0.000 2.266) 2.266 3.544 ( 0.000 0.000 -0.972) 0.972 3.689 ( 0.000 0.000 2.268) 2.268 3.693 ( 0.000 0.000 1.699) 1.699 3.713 ( 0.000 0.000 1.460) 1.460 3.724 ( 0.000 0.000 0.432) 0.432 3.777 ( 0.000 0.000 1.214) 1.214 3.779 ( 0.000 0.000 0.875) 0.875 3.818 ( 0.000 0.000 1.485) 1.485 3.841 ( 0.000 0.000 -0.350) 0.350 4.041 ( 0.000 0.000 1.900) 1.900 4.043 ( 0.000 0.000 2.002) 2.002 4.367 ( 0.000 0.000 1.101) 1.101 4.369 ( 0.000 0.000 0.967) 0.967 4.524 ( 0.000 0.000 0.023) 0.023 4.531 ( 0.000 0.000 -0.614) 0.614 4.584 ( 0.000 0.000 1.983) 1.983 4.599 ( 0.000 0.000 0.366) 0.366 4.756 ( 0.000 0.000 1.763) 1.763 4.808 ( 0.000 0.000 -3.106) 3.106 5.289 ( 0.000 0.000 0.706) 0.706 5.312 ( 0.000 0.000 -1.439) 1.439 5.338 ( 0.000 0.000 0.639) 0.639 5.356 ( 0.000 0.000 -0.979) 0.979 5.359 ( 0.000 0.000 0.156) 0.156 5.363 ( 0.000 0.000 -0.016) 0.016 5.426 ( 0.000 0.000 -0.664) 0.664 5.435 ( 0.000 0.000 -1.079) 1.079 6.412 ( 0.000 0.000 0.818) 0.818 6.431 ( 0.000 0.000 -0.950) 0.950 6.463 ( 0.000 0.000 0.107) 0.107 6.470 ( 0.000 0.000 -0.592) 0.592 6.575 ( 0.000 0.000 0.503) 0.503 6.582 ( 0.000 0.000 -0.126) 0.126 6.899 ( 0.000 0.000 0.399) 0.399 6.904 ( 0.000 0.000 -0.060) 0.060 7.125 ( 0.000 0.000 1.317) 1.317 7.129 ( 0.000 0.000 0.988) 0.988 7.226 ( 0.000 0.000 1.728) 1.728 7.250 ( 0.000 0.000 -0.467) 0.467 9.036 ( 0.000 0.000 0.216) 0.216 9.041 ( 0.000 0.000 -0.262) 0.262 9.134 ( 0.000 0.000 0.679) 0.679 9.144 ( 0.000 0.000 -0.266) 0.266 9.303 ( 0.000 0.000 0.124) 0.124 9.309 ( 0.000 0.000 -0.403) 0.403 9.313 ( 0.000 0.000 1.646) 1.646 9.333 ( 0.000 0.000 -0.098) 0.098 9.391 ( 0.000 0.000 0.099) 0.099 9.392 ( 0.000 0.000 -0.003) 0.003 9.565 ( 0.000 0.000 1.237) 1.237 9.595 ( 0.000 0.000 -1.661) 1.661 9.787 ( 0.000 0.000 0.848) 0.848 9.821 ( 0.000 0.000 -2.170) 2.170 9.824 ( 0.000 0.000 1.116) 1.116 9.857 ( 0.000 0.000 -1.828) 1.828 30.756 ( 0.000 0.000 0.698) 0.698 30.773 ( 0.000 0.000 -0.873) 0.873 30.924 ( 0.000 0.000 0.779) 0.779 30.950 ( 0.000 0.000 -1.675) 1.675 ======================= Grid point 76 (29/36) ======================= q-point: ( 0.25 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.71e-05 2.71e-05 2.71e-05 2.71e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 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| 0.758 ( 4.440 0.000 7.561) 8.768 0.894 ( 1.219 0.000 -4.152) 4.327 0.907 ( -2.977 0.000 2.134) 3.663 0.936 ( -0.615 0.000 -0.913) 1.101 0.974 ( 2.020 0.000 10.902) 11.088 1.074 ( -0.307 0.000 2.481) 2.500 1.093 ( 5.375 0.000 1.653) 5.623 1.110 ( 7.136 0.000 -0.316) 7.143 1.130 ( 0.309 0.000 0.356) 0.471 1.208 ( -1.176 0.000 -3.862) 4.037 1.340 ( -0.966 0.000 -1.648) 1.911 1.357 ( -0.966 0.000 -1.196) 1.537 1.385 ( -6.169 0.000 2.054) 6.502 1.404 ( -5.091 0.000 0.077) 5.092 1.409 ( -1.371 0.000 -1.019) 1.708 1.439 ( -1.822 0.000 -3.257) 3.732 1.509 ( 1.460 0.000 2.472) 2.871 1.517 ( 1.323 0.000 1.721) 2.170 1.635 ( 2.866 0.000 1.155) 3.090 1.656 ( 1.676 0.000 -0.575) 1.772 1.781 ( 1.844 0.000 1.272) 2.240 1.815 ( 1.473 0.000 -2.029) 2.507 1.883 ( 1.536 0.000 1.441) 2.106 1.930 ( 0.203 0.000 -1.616) 1.629 1.998 ( -0.769 0.000 4.393) 4.459 2.033 ( -1.104 0.000 3.672) 3.835 2.060 ( -2.176 0.000 0.314) 2.198 2.097 ( -2.156 0.000 -2.968) 3.668 2.153 ( 0.191 0.000 0.796) 0.819 2.173 ( -0.065 0.000 -0.998) 1.000 2.251 ( -1.542 0.000 0.593) 1.653 2.308 ( -3.447 0.000 -2.641) 4.343 2.368 ( -0.617 0.000 2.268) 2.351 2.397 ( -1.353 0.000 -0.187) 1.365 2.473 ( 2.514 0.000 2.147) 3.306 2.518 ( 0.548 0.000 -1.898) 1.976 2.658 ( 2.689 0.000 0.908) 2.838 2.676 ( -0.147 0.000 0.466) 0.489 2.682 ( -0.358 0.000 -0.016) 0.359 2.695 ( 0.770 0.000 -2.890) 2.991 2.861 ( -0.294 0.000 1.513) 1.541 2.883 ( -1.325 0.000 -0.846) 1.572 2.977 ( 0.812 0.000 2.044) 2.200 3.016 ( -0.757 0.000 -1.567) 1.740 3.032 ( 2.831 0.000 1.661) 3.282 3.045 ( 2.414 0.000 0.612) 2.490 3.237 ( 0.772 0.000 2.700) 2.808 3.279 ( -0.598 0.000 -1.105) 1.256 3.520 ( 1.218 0.000 2.008) 2.348 3.551 ( 0.619 0.000 -0.882) 1.078 3.665 ( -1.678 0.000 2.654) 3.139 3.683 ( -1.438 0.000 0.841) 1.666 3.724 ( 1.112 0.000 1.275) 1.692 3.730 ( 0.644 0.000 0.763) 0.998 3.768 ( -0.825 0.000 1.281) 1.524 3.773 ( -0.720 0.000 0.730) 1.025 3.839 ( 1.976 0.000 1.580) 2.530 3.859 ( 1.486 0.000 -0.165) 1.495 4.020 ( -1.901 0.000 2.069) 2.810 4.023 ( -1.776 0.000 1.773) 2.509 4.365 ( -0.102 0.000 1.070) 1.075 4.367 ( -0.140 0.000 0.933) 0.943 4.525 ( 0.113 0.000 -0.044) 0.121 4.530 ( -0.096 0.000 -0.494) 0.503 4.586 ( 0.224 0.000 1.969) 1.982 4.600 ( -0.051 0.000 0.457) 0.460 4.757 ( 0.325 0.000 1.056) 1.104 4.796 ( -1.106 0.000 -2.574) 2.802 5.295 ( 0.607 0.000 0.643) 0.884 5.315 ( 0.121 0.000 -1.036) 1.043 5.335 ( -0.170 0.000 0.318) 0.360 5.351 ( -0.479 0.000 -0.991) 1.101 5.366 ( 0.874 0.000 0.176) 0.891 5.378 ( 1.271 0.000 -0.765) 1.483 5.416 ( -0.871 0.000 -0.027) 0.871 5.431 ( -0.577 0.000 -1.107) 1.248 6.414 ( 0.208 0.000 0.614) 0.648 6.428 ( -0.317 0.000 -0.703) 0.771 6.459 ( -0.338 0.000 0.038) 0.340 6.463 ( -0.577 0.000 -0.399) 0.701 6.576 ( 0.098 0.000 0.416) 0.427 6.581 ( -0.101 0.000 -0.028) 0.105 6.900 ( 0.076 0.000 0.324) 0.333 6.904 ( -0.069 0.000 -0.000) 0.069 7.138 ( 1.351 0.000 1.569) 2.070 7.149 ( 1.677 0.000 0.760) 1.841 7.216 ( -0.875 0.000 1.507) 1.742 7.240 ( -1.120 0.000 -0.517) 1.233 9.035 ( -0.005 0.000 0.139) 0.140 9.039 ( -0.157 0.000 -0.201) 0.255 9.130 ( -0.310 0.000 0.530) 0.614 9.137 ( -0.601 0.000 -0.127) 0.614 9.304 ( 0.094 0.000 0.051) 0.107 9.308 ( -0.071 0.000 -0.322) 0.330 9.349 ( 3.566 0.000 1.511) 3.873 9.369 ( 3.478 0.000 -0.233) 3.486 9.391 ( 0.006 0.000 0.081) 0.082 9.391 ( -0.026 0.000 0.007) 0.027 9.527 ( -3.741 0.000 0.992) 3.871 9.546 ( -4.476 0.000 -0.830) 4.553 9.792 ( 0.444 0.000 0.560) 0.715 9.808 ( -0.417 0.000 -0.503) 0.653 9.848 ( 1.197 0.000 -0.691) 1.382 9.861 ( 0.290 0.000 -1.520) 1.547 30.779 ( 2.247 0.000 0.682) 2.348 30.797 ( 2.275 0.000 -1.016) 2.491 30.903 ( -2.098 0.000 0.737) 2.224 30.926 ( -2.351 0.000 -1.509) 2.794 ======================= Grid point 77 (30/36) ======================= q-point: (-0.50 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.71e-05 2.71e-05 2.71e-05 2.71e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.840 ( -3.941 0.000 4.520) 5.997 0.840 ( 3.941 0.000 4.520) 5.997 0.918 ( -1.138 0.000 -2.623) 2.860 0.918 ( 1.138 0.000 -2.623) 2.860 1.027 ( -3.339 0.000 8.232) 8.883 1.027 ( 3.339 0.000 8.232) 8.883 1.171 ( -2.720 0.000 -2.803) 3.906 1.171 ( 2.720 0.000 -2.803) 3.906 1.230 ( -6.937 0.000 2.210) 7.280 1.230 ( 6.937 0.000 2.210) 7.280 1.275 ( -6.707 0.000 -0.373) 6.718 1.275 ( 6.707 0.000 -0.373) 6.718 1.337 ( -0.724 0.000 -1.194) 1.396 1.337 ( 0.724 0.000 -1.194) 1.396 1.406 ( -1.154 0.000 -3.310) 3.505 1.406 ( 1.154 0.000 -3.310) 3.505 1.529 ( -0.276 0.000 2.355) 2.371 1.529 ( 0.276 0.000 2.355) 2.371 1.671 ( -0.509 0.000 0.718) 0.880 1.671 ( 0.509 0.000 0.718) 0.880 1.819 ( -1.439 0.000 0.051) 1.439 1.819 ( 1.439 0.000 0.051) 1.439 1.916 ( -1.619 0.000 -1.215) 2.024 1.916 ( 1.619 0.000 -1.215) 2.024 2.006 ( -1.450 0.000 6.083) 6.254 2.006 ( 1.450 0.000 6.083) 6.254 2.053 ( -1.674 0.000 -1.589) 2.308 2.053 ( 1.674 0.000 -1.589) 2.308 2.161 ( -0.817 0.000 -0.348) 0.888 2.161 ( 0.817 0.000 -0.348) 0.888 2.249 ( -1.843 0.000 -2.217) 2.883 2.249 ( 1.843 0.000 -2.217) 2.883 2.374 ( -0.911 0.000 1.009) 1.359 2.374 ( 0.911 0.000 1.009) 1.359 2.511 ( -1.298 0.000 0.528) 1.401 2.511 ( 1.298 0.000 0.528) 1.401 2.676 ( -0.190 0.000 0.110) 0.219 2.676 ( 0.190 0.000 0.110) 0.219 2.696 ( -0.928 0.000 -1.127) 1.460 2.696 ( 0.928 0.000 -1.127) 1.460 2.864 ( -0.618 0.000 0.653) 0.899 2.864 ( 0.618 0.000 0.653) 0.899 2.997 ( -1.149 0.000 -0.010) 1.149 2.997 ( 1.149 0.000 -0.010) 1.149 3.070 ( -0.455 0.000 1.402) 1.474 3.070 ( 0.455 0.000 1.402) 1.474 3.257 ( -1.349 0.000 0.735) 1.536 3.257 ( 1.349 0.000 0.735) 1.536 3.550 ( -1.264 0.000 0.801) 1.497 3.550 ( 1.264 0.000 0.801) 1.497 3.653 ( -0.973 0.000 1.251) 1.585 3.653 ( 0.973 0.000 1.251) 1.585 3.744 ( -0.287 0.000 1.327) 1.358 3.744 ( 0.287 0.000 1.327) 1.358 3.755 ( -0.554 0.000 0.731) 0.917 3.755 ( 0.554 0.000 0.731) 0.917 3.873 ( -0.759 0.000 0.815) 1.114 3.873 ( 0.759 0.000 0.815) 1.114 3.996 ( -0.257 0.000 1.849) 1.867 3.996 ( 0.257 0.000 1.849) 1.867 4.365 ( -0.069 0.000 0.969) 0.971 4.365 ( 0.069 0.000 0.969) 0.971 4.528 ( -0.151 0.000 -0.242) 0.285 4.528 ( 0.151 0.000 -0.242) 0.285 4.594 ( -0.532 0.000 1.340) 1.441 4.594 ( 0.532 0.000 1.340) 1.441 4.772 ( -1.219 0.000 -0.930) 1.533 4.772 ( 1.219 0.000 -0.930) 1.533 5.309 ( -0.699 0.000 0.289) 0.757 5.309 ( 0.699 0.000 0.289) 0.757 5.340 ( -0.577 0.000 -0.820) 1.003 5.340 ( 0.577 0.000 -0.820) 1.003 5.386 ( -0.980 0.000 -0.677) 1.191 5.386 ( 0.980 0.000 -0.677) 1.191 5.413 ( -1.036 0.000 -0.241) 1.063 5.413 ( 1.036 0.000 -0.241) 1.063 6.420 ( -0.444 0.000 0.012) 0.444 6.420 ( 0.444 0.000 0.012) 0.444 6.455 ( -0.109 0.000 -0.165) 0.198 6.455 ( 0.109 0.000 -0.165) 0.198 6.578 ( -0.140 0.000 0.199) 0.244 6.578 ( 0.140 0.000 0.199) 0.244 6.902 ( -0.102 0.000 0.154) 0.185 6.902 ( 0.102 0.000 0.154) 0.185 7.164 ( -0.811 0.000 1.673) 1.859 7.164 ( 0.811 0.000 1.673) 1.859 7.213 ( -1.169 0.000 -0.123) 1.175 7.213 ( 1.169 0.000 -0.123) 1.175 9.036 ( -0.107 0.000 -0.035) 0.112 9.036 ( 0.107 0.000 -0.035) 0.112 9.128 ( -0.202 0.000 0.189) 0.277 9.128 ( 0.202 0.000 0.189) 0.277 9.306 ( -0.118 0.000 -0.131) 0.177 9.306 ( 0.118 0.000 -0.131) 0.177 9.391 ( -0.024 0.000 0.040) 0.047 9.391 ( 0.024 0.000 0.040) 0.047 9.433 ( -3.495 0.000 0.356) 3.513 9.433 ( 3.495 0.000 0.356) 3.513 9.456 ( -3.248 0.000 0.471) 3.282 9.456 ( 3.248 0.000 0.471) 3.282 9.801 ( -0.411 0.000 0.011) 0.411 9.801 ( 0.411 0.000 0.011) 0.411 9.862 ( -0.304 0.000 -1.100) 1.141 9.862 ( 0.304 0.000 -1.100) 1.141 30.825 ( -1.414 0.000 0.046) 1.415 30.825 ( 1.414 0.000 0.046) 1.415 30.878 ( -1.558 0.000 -0.616) 1.676 30.878 ( 1.558 0.000 -0.616) 1.676 ======================= Grid point 80 (31/36) ======================= q-point: ( 0.00 0.20 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.71e-05 2.71e-05 2.71e-05 2.71e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.714 ( 0.000 0.723 7.230) 7.266 0.780 ( 0.000 -7.754 6.496) 10.115 0.868 ( 0.000 -3.793 -4.779) 6.101 0.900 ( 0.000 -9.114 -2.404) 9.426 0.967 ( 0.000 2.541 0.952) 2.714 0.979 ( 0.000 0.601 -0.379) 0.711 1.090 ( 0.000 5.936 3.939) 7.124 1.124 ( 0.000 5.029 1.710) 5.312 1.245 ( 0.000 -2.043 -0.506) 2.105 1.268 ( 0.000 5.960 -0.914) 6.029 1.298 ( 0.000 -1.004 2.418) 2.618 1.350 ( 0.000 -2.332 2.755) 3.610 1.366 ( 0.000 -2.285 -2.211) 3.180 1.401 ( 0.000 -2.253 1.000) 2.465 1.411 ( 0.000 -3.428 -0.099) 3.430 1.435 ( 0.000 -1.148 -3.636) 3.813 1.569 ( 0.000 -0.300 -0.090) 0.313 1.571 ( 0.000 1.621 -0.130) 1.626 1.635 ( 0.000 6.524 2.283) 6.912 1.643 ( 0.000 4.018 1.037) 4.150 1.725 ( 0.000 -3.247 1.393) 3.533 1.759 ( 0.000 -3.196 -1.664) 3.603 1.905 ( 0.000 3.050 2.065) 3.683 1.958 ( 0.000 2.228 -0.318) 2.251 2.012 ( 0.000 -1.909 2.114) 2.848 2.012 ( 0.000 0.087 -0.582) 0.588 2.120 ( 0.000 -0.462 0.082) 0.469 2.133 ( 0.000 1.229 -0.102) 1.233 2.171 ( 0.000 1.996 0.551) 2.070 2.213 ( 0.000 5.158 -1.682) 5.426 2.267 ( 0.000 -0.220 2.454) 2.463 2.329 ( 0.000 -1.384 -1.189) 1.825 2.404 ( 0.000 0.491 1.949) 2.010 2.412 ( 0.000 1.178 0.649) 1.345 2.445 ( 0.000 0.370 0.363) 0.518 2.474 ( 0.000 -2.694 -1.958) 3.330 2.622 ( 0.000 0.288 -0.122) 0.313 2.648 ( 0.000 -1.457 -2.552) 2.939 2.716 ( 0.000 1.765 0.964) 2.011 2.726 ( 0.000 1.197 -0.066) 1.199 2.866 ( 0.000 0.843 1.455) 1.681 2.894 ( 0.000 0.135 -1.413) 1.419 2.964 ( 0.000 0.025 1.815) 1.816 2.971 ( 0.000 -1.186 1.458) 1.879 3.045 ( 0.000 1.926 0.832) 2.097 3.057 ( 0.000 1.844 -0.410) 1.889 3.210 ( 0.000 -1.777 2.581) 3.133 3.251 ( 0.000 -2.948 -1.210) 3.186 3.488 ( 0.000 -1.549 1.589) 2.219 3.515 ( 0.000 -2.296 -0.953) 2.486 3.642 ( 0.000 -2.576 2.003) 3.263 3.643 ( 0.000 -2.851 1.834) 3.390 3.758 ( 0.000 2.425 1.558) 2.883 3.769 ( 0.000 2.349 0.525) 2.407 3.797 ( 0.000 1.575 2.008) 2.552 3.811 ( 0.000 2.536 0.947) 2.707 3.835 ( 0.000 1.516 0.904) 1.765 3.844 ( 0.000 0.270 0.038) 0.273 4.020 ( 0.000 -2.070 1.859) 2.782 4.021 ( 0.000 -1.785 1.529) 2.350 4.376 ( 0.000 0.792 1.011) 1.284 4.378 ( 0.000 0.830 0.790) 1.146 4.478 ( 0.000 -3.141 0.438) 3.171 4.489 ( 0.000 -3.284 -0.694) 3.356 4.609 ( 0.000 1.311 1.033) 1.669 4.611 ( 0.000 0.802 0.714) 1.074 4.743 ( 0.000 -1.180 1.574) 1.967 4.780 ( 0.000 -2.428 -1.842) 3.048 5.291 ( 0.000 0.173 0.445) 0.477 5.307 ( 0.000 -0.508 -1.007) 1.128 5.317 ( 0.000 -1.409 0.558) 1.515 5.338 ( 0.000 -1.281 -1.402) 1.899 5.364 ( 0.000 0.168 0.146) 0.223 5.364 ( 0.000 0.231 0.126) 0.264 5.444 ( 0.000 1.218 -0.587) 1.352 5.448 ( 0.000 0.966 -0.824) 1.270 6.412 ( 0.000 0.109 0.761) 0.769 6.429 ( 0.000 -0.200 -0.732) 0.759 6.458 ( 0.000 -0.652 0.140) 0.667 6.460 ( 0.000 -0.236 -0.044) 0.240 6.614 ( 0.000 3.614 0.654) 3.673 6.632 ( 0.000 4.185 -1.080) 4.322 6.876 ( 0.000 -2.726 0.143) 2.730 6.877 ( 0.000 -2.220 0.070) 2.221 7.120 ( 0.000 -0.358 1.249) 1.299 7.124 ( 0.000 -0.477 1.020) 1.126 7.230 ( 0.000 0.391 1.561) 1.610 7.250 ( 0.000 -0.062 -0.212) 0.221 9.044 ( 0.000 0.807 0.194) 0.830 9.048 ( 0.000 0.664 -0.167) 0.684 9.123 ( 0.000 -1.105 0.542) 1.231 9.130 ( 0.000 -1.322 -0.099) 1.326 9.283 ( 0.000 -2.013 0.268) 2.031 9.294 ( 0.000 -0.890 -0.525) 1.033 9.304 ( 0.000 -0.770 1.092) 1.336 9.317 ( 0.000 -2.135 -0.344) 2.162 9.382 ( 0.000 0.781 1.246) 1.471 9.395 ( 0.000 0.710 -0.164) 0.729 9.619 ( 0.000 3.871 0.761) 3.945 9.643 ( 0.000 3.441 -1.571) 3.783 9.795 ( 0.000 0.785 0.316) 0.847 9.818 ( 0.000 -0.174 -1.797) 1.806 9.824 ( 0.000 -0.041 1.003) 1.004 9.854 ( 0.000 -0.333 -1.697) 1.730 30.759 ( 0.000 0.295 0.565) 0.638 30.773 ( 0.000 -0.013 -0.713) 0.713 30.918 ( 0.000 -0.560 0.589) 0.813 30.938 ( 0.000 -1.081 -1.306) 1.695 ======================= Grid point 81 (32/36) ======================= q-point: ( 0.25 0.20 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.71e-05 2.71e-05 2.71e-05 2.71e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.749 ( 3.302 -1.389 5.152) 6.275 0.829 ( 3.257 -3.944 1.624) 5.366 0.875 ( 1.818 -3.499 2.223) 4.527 0.934 ( -2.439 1.706 0.324) 2.994 0.965 ( -0.247 -2.139 0.233) 2.165 1.006 ( 7.901 -6.182 -2.648) 10.376 1.093 ( 0.809 4.534 5.021) 6.813 1.146 ( 1.307 4.276 1.633) 4.760 1.225 ( -1.786 2.876 1.328) 3.637 1.255 ( 0.230 -2.716 -0.978) 2.896 1.291 ( -2.095 2.846 0.281) 3.545 1.323 ( -4.312 -3.474 -0.526) 5.562 1.357 ( -0.695 0.004 -0.776) 1.042 1.376 ( -2.099 -2.880 1.365) 3.816 1.391 ( -0.163 -1.649 -2.165) 2.726 1.428 ( -0.719 0.007 -2.820) 2.911 1.583 ( 1.098 4.000 1.540) 4.424 1.592 ( 1.414 1.718 0.220) 2.236 1.640 ( 0.683 3.607 2.291) 4.327 1.650 ( 0.623 1.440 0.792) 1.758 1.743 ( 2.046 -3.202 2.250) 4.416 1.787 ( 2.349 -2.592 -1.901) 3.981 1.909 ( -0.242 0.666 1.553) 1.707 1.939 ( -2.117 -0.503 1.665) 2.740 1.985 ( -1.806 -0.052 1.060) 2.094 1.990 ( -1.612 0.958 -2.144) 2.848 2.117 ( 0.202 0.417 0.992) 1.095 2.149 ( 1.119 1.451 -0.315) 1.859 2.168 ( -0.661 1.573 0.329) 1.737 2.195 ( -1.594 5.022 0.148) 5.271 2.259 ( -0.417 0.657 0.488) 0.919 2.308 ( -2.087 -0.079 -1.809) 2.763 2.378 ( -0.622 1.039 1.870) 2.229 2.405 ( -1.387 0.765 -0.622) 1.702 2.470 ( 1.974 -0.388 0.967) 2.232 2.494 ( 0.951 -2.016 -1.221) 2.541 2.643 ( 1.843 -0.169 0.078) 1.853 2.661 ( 0.979 -0.878 -1.682) 2.135 2.706 ( -0.739 1.071 0.686) 1.471 2.714 ( -1.015 0.590 -0.291) 1.210 2.874 ( 0.818 1.464 1.510) 2.257 2.897 ( 0.157 1.524 -0.896) 1.774 2.964 ( 0.414 -0.765 2.176) 2.343 2.988 ( 0.834 -1.517 0.293) 1.756 3.056 ( 0.550 0.966 0.719) 1.324 3.060 ( 0.792 1.334 0.215) 1.566 3.215 ( 0.476 -2.184 2.271) 3.186 3.247 ( -0.576 -3.024 -0.717) 3.161 3.506 ( 1.903 -0.934 1.402) 2.542 3.529 ( 1.374 -1.698 -0.662) 2.283 3.632 ( -0.955 -2.211 2.163) 3.236 3.642 ( -0.585 -2.503 1.243) 2.855 3.756 ( 0.167 2.026 1.278) 2.401 3.764 ( -0.232 2.097 0.628) 2.201 3.792 ( -0.714 1.676 1.672) 2.473 3.798 ( -1.100 2.124 1.093) 2.630 3.847 ( 1.546 0.762 1.495) 2.282 3.864 ( 1.408 0.551 0.005) 1.512 4.000 ( -1.722 -1.810 1.937) 3.161 4.004 ( -1.592 -1.710 1.478) 2.765 4.372 ( -0.275 0.583 1.012) 1.200 4.375 ( -0.308 0.721 0.668) 1.030 4.486 ( 0.620 -3.037 0.152) 3.103 4.492 ( 0.317 -3.081 -0.599) 3.155 4.603 ( -0.248 1.281 1.529) 2.010 4.613 ( -0.214 0.930 0.488) 1.072 4.744 ( 0.193 -1.328 1.041) 1.698 4.771 ( -0.860 -2.311 -1.480) 2.876 5.293 ( 0.210 -0.196 0.459) 0.542 5.306 ( -0.187 -0.753 -0.456) 0.900 5.316 ( 0.039 -1.336 0.045) 1.338 5.331 ( -0.535 -1.374 -0.994) 1.778 5.376 ( 1.270 0.674 0.002) 1.438 5.383 ( 1.537 0.388 -0.559) 1.681 5.433 ( -0.951 1.204 -0.232) 1.552 5.442 ( -0.745 0.816 -0.872) 1.408 6.414 ( 0.214 0.119 0.570) 0.621 6.427 ( -0.206 -0.054 -0.623) 0.658 6.453 ( -0.422 -0.623 0.255) 0.795 6.455 ( -0.423 -0.307 -0.003) 0.523 6.615 ( 0.138 3.613 0.429) 3.641 6.627 ( -0.383 4.009 -0.759) 4.098 6.875 ( -0.083 -2.747 0.135) 2.751 6.875 ( -0.097 -2.388 0.074) 2.391 7.138 ( 1.659 -0.053 1.429) 2.191 7.146 ( 2.009 -0.253 0.754) 2.161 7.219 ( -1.119 0.244 1.462) 1.857 7.238 ( -1.243 -0.163 -0.243) 1.277 9.043 ( -0.028 0.782 0.147) 0.796 9.046 ( -0.137 0.680 -0.110) 0.702 9.119 ( -0.247 -1.024 0.476) 1.156 9.125 ( -0.428 -1.160 -0.029) 1.237 9.278 ( -0.320 -1.910 0.111) 1.940 9.280 ( -0.513 -1.487 0.136) 1.579 9.320 ( 0.746 -2.282 0.432) 2.439 9.326 ( 0.448 -3.234 -0.329) 3.281 9.414 ( 3.337 2.305 0.919) 4.158 9.423 ( 2.912 2.075 0.038) 3.576 9.580 ( -3.747 3.641 0.538) 5.252 9.594 ( -4.432 3.385 -0.840) 5.639 9.801 ( 0.423 0.813 0.179) 0.934 9.811 ( -0.153 0.332 -0.503) 0.622 9.845 ( 1.158 -0.265 -0.559) 1.312 9.858 ( 0.280 -0.343 -1.404) 1.472 30.781 ( 2.173 0.231 0.550) 2.253 30.796 ( 2.213 -0.092 -0.834) 2.367 30.897 ( -2.071 -0.514 0.571) 2.209 30.915 ( -2.231 -0.972 -1.195) 2.711 ======================= Grid point 82 (33/36) ======================= q-point: (-0.50 0.20 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.71e-05 2.71e-05 2.71e-05 2.71e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 53 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.828 ( -4.642 -0.599 3.081) 5.603 0.828 ( 4.642 -0.599 3.081) 5.603 0.884 ( -2.961 -1.941 -1.491) 3.842 0.884 ( 2.961 -1.941 -1.491) 3.842 1.043 ( -4.895 -0.728 7.020) 8.589 1.043 ( 4.895 -0.728 7.020) 8.589 1.169 ( -3.185 -2.298 -1.063) 4.069 1.169 ( 3.185 -2.298 -1.063) 4.069 1.208 ( -0.713 -1.370 0.421) 1.600 1.208 ( 0.713 -1.370 0.421) 1.600 1.257 ( -0.626 2.883 -2.715) 4.009 1.257 ( 0.626 2.883 -2.715) 4.009 1.346 ( -1.113 -0.999 1.870) 2.394 1.346 ( 1.113 -0.999 1.870) 2.394 1.410 ( -1.215 0.648 -3.439) 3.704 1.410 ( 1.215 0.648 -3.439) 3.704 1.601 ( -0.462 5.635 2.378) 6.134 1.601 ( 0.462 5.635 2.378) 6.134 1.655 ( -0.419 -0.678 0.724) 1.077 1.655 ( 0.419 -0.678 0.724) 1.077 1.794 ( -2.529 -2.349 1.061) 3.611 1.794 ( 2.529 -2.349 1.061) 3.611 1.904 ( -1.723 -3.624 1.455) 4.268 1.904 ( 1.723 -3.624 1.455) 4.268 1.969 ( -0.637 2.364 -1.373) 2.807 1.969 ( 0.637 2.364 -1.373) 2.807 2.139 ( -1.832 0.347 0.580) 1.952 2.139 ( 1.832 0.347 0.580) 1.952 2.169 ( -0.936 4.466 0.873) 4.646 2.169 ( 0.936 4.466 0.873) 4.646 2.268 ( -1.547 1.304 -1.674) 2.626 2.268 ( 1.547 1.304 -1.674) 2.626 2.383 ( -0.874 0.924 0.664) 1.435 2.383 ( 0.874 0.924 0.664) 1.435 2.496 ( -0.698 -1.331 -0.267) 1.526 2.496 ( 0.698 -1.331 -0.267) 1.526 2.671 ( -0.446 -0.137 0.190) 0.504 2.671 ( 0.446 -0.137 0.190) 0.504 2.698 ( -0.274 0.057 -0.564) 0.629 2.698 ( 0.274 0.057 -0.564) 0.629 2.892 ( -0.784 2.236 0.988) 2.568 2.892 ( 0.784 2.236 0.988) 2.568 2.982 ( -1.181 -1.305 0.142) 1.766 2.982 ( 1.181 -1.305 0.142) 1.766 3.068 ( -0.415 0.032 1.177) 1.248 3.068 ( 0.415 0.032 1.177) 1.248 3.229 ( -1.043 -2.674 0.709) 2.957 3.229 ( 1.043 -2.674 0.709) 2.957 3.544 ( -0.973 -0.290 0.717) 1.243 3.544 ( 0.973 -0.290 0.717) 1.243 3.621 ( -0.754 -2.373 1.107) 2.724 3.621 ( 0.754 -2.373 1.107) 2.724 3.771 ( -1.007 1.387 1.007) 1.988 3.771 ( 1.007 1.387 1.007) 1.988 3.774 ( -0.990 1.998 1.383) 2.624 3.774 ( 0.990 1.998 1.383) 2.624 3.876 ( -0.723 0.416 0.949) 1.264 3.876 ( 0.723 0.416 0.949) 1.264 3.980 ( -0.297 -1.585 1.663) 2.317 3.980 ( 0.297 -1.585 1.663) 2.317 4.370 ( -0.151 0.507 0.784) 0.946 4.370 ( 0.151 0.507 0.784) 0.946 4.495 ( -0.195 -2.911 -0.329) 2.937 4.495 ( 0.195 -2.911 -0.329) 2.937 4.604 ( -0.457 1.162 1.196) 1.729 4.604 ( 0.457 1.162 1.196) 1.729 4.754 ( -0.839 -1.844 -0.348) 2.056 4.754 ( 0.839 -1.844 -0.348) 2.056 5.299 ( -0.427 -0.716 0.301) 0.887 5.299 ( 0.427 -0.716 0.301) 0.887 5.321 ( -0.435 -1.361 -0.677) 1.581 5.321 ( 0.435 -1.361 -0.677) 1.581 5.401 ( -0.824 1.119 -0.782) 1.595 5.401 ( 0.824 1.119 -0.782) 1.595 5.422 ( -0.864 0.602 -0.175) 1.068 5.422 ( 0.864 0.602 -0.175) 1.068 6.421 ( -0.425 0.126 -0.016) 0.443 6.421 ( 0.425 0.126 -0.016) 0.443 6.449 ( -0.109 -0.505 0.149) 0.538 6.449 ( 0.109 -0.505 0.149) 0.538 6.620 ( -0.343 3.728 -0.124) 3.746 6.620 ( 0.343 3.728 -0.124) 3.746 6.874 ( -0.017 -2.654 0.100) 2.656 6.874 ( 0.017 -2.654 0.100) 2.656 7.169 ( -0.888 0.468 1.507) 1.810 7.169 ( 0.888 0.468 1.507) 1.810 7.209 ( -1.195 -0.449 0.100) 1.281 7.209 ( 1.195 -0.449 0.100) 1.281 9.044 ( -0.076 0.725 0.026) 0.730 9.044 ( 0.076 0.725 0.026) 0.730 9.118 ( -0.165 -1.003 0.223) 1.041 9.118 ( 0.165 -1.003 0.223) 1.041 9.275 ( -0.045 -1.932 0.105) 1.936 9.275 ( 0.045 -1.932 0.105) 1.936 9.328 ( -0.179 -3.446 0.023) 3.451 9.328 ( 0.179 -3.446 0.023) 3.451 9.495 ( -4.753 3.365 0.401) 5.837 9.495 ( 4.753 3.365 0.401) 5.837 9.500 ( -4.958 3.114 0.045) 5.854 9.500 ( 4.958 3.114 0.045) 5.854 9.808 ( -0.274 0.682 -0.155) 0.751 9.808 ( 0.274 0.682 -0.155) 0.751 9.859 ( -0.290 -0.336 -0.998) 1.092 9.859 ( 0.290 -0.336 -0.998) 1.092 30.826 ( -1.336 0.166 0.017) 1.346 30.826 ( 1.336 0.166 0.017) 1.346 30.868 ( -1.438 -0.835 -0.492) 1.734 30.868 ( 1.438 -0.835 -0.492) 1.734 ======================= Grid point 85 (34/36) ======================= q-point: ( 0.00 0.40 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.71e-05 2.71e-05 2.71e-05 2.71e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.668 ( 0.000 -1.959 2.078) 2.856 0.723 ( 0.000 -6.909 -2.771) 7.444 0.737 ( 0.000 1.744 2.582) 3.116 0.790 ( 0.000 -3.493 -2.276) 4.169 1.038 ( 0.000 4.041 1.970) 4.496 1.051 ( 0.000 4.353 0.564) 4.390 1.163 ( 0.000 0.555 3.091) 3.140 1.167 ( 0.000 -2.423 6.208) 6.664 1.214 ( 0.000 0.998 0.695) 1.216 1.260 ( 0.000 -4.655 3.948) 6.104 1.302 ( 0.000 1.575 0.358) 1.615 1.316 ( 0.000 0.703 -3.491) 3.561 1.350 ( 0.000 -1.627 -3.012) 3.423 1.352 ( 0.000 -1.820 -1.707) 2.495 1.409 ( 0.000 2.369 -0.256) 2.383 1.429 ( 0.000 -0.116 -2.203) 2.206 1.582 ( 0.000 2.443 -0.212) 2.452 1.585 ( 0.000 1.532 -0.852) 1.753 1.647 ( 0.000 -3.820 0.515) 3.854 1.667 ( 0.000 -4.502 -1.023) 4.616 1.750 ( 0.000 3.384 4.574) 5.689 1.753 ( 0.000 3.653 5.092) 6.267 1.963 ( 0.000 2.247 -0.972) 2.448 1.981 ( 0.000 -0.052 2.029) 2.030 1.984 ( 0.000 -0.348 2.113) 2.141 2.007 ( 0.000 -1.095 -4.040) 4.186 2.115 ( 0.000 0.127 -0.186) 0.226 2.123 ( 0.000 -0.684 -0.615) 0.920 2.244 ( 0.000 3.323 1.390) 3.602 2.267 ( 0.000 0.296 0.948) 0.993 2.291 ( 0.000 1.414 -0.386) 1.466 2.301 ( 0.000 -1.174 0.525) 1.286 2.416 ( 0.000 0.480 0.106) 0.492 2.426 ( 0.000 -1.217 -0.921) 1.526 2.440 ( 0.000 1.056 -0.313) 1.101 2.451 ( 0.000 -0.007 -0.999) 0.999 2.627 ( 0.000 0.027 -0.483) 0.484 2.629 ( 0.000 -0.433 -0.910) 1.008 2.719 ( 0.000 -0.601 1.352) 1.479 2.721 ( 0.000 -0.854 0.986) 1.304 2.920 ( 0.000 3.358 -0.004) 3.358 2.927 ( 0.000 2.164 -0.269) 2.181 2.955 ( 0.000 -0.502 1.916) 1.981 2.963 ( 0.000 -0.491 0.895) 1.021 3.074 ( 0.000 0.905 0.721) 1.157 3.080 ( 0.000 0.382 0.272) 0.469 3.169 ( 0.000 -1.673 1.385) 2.172 3.181 ( 0.000 -3.043 0.166) 3.047 3.467 ( 0.000 -0.381 0.296) 0.482 3.476 ( 0.000 -1.299 -0.529) 1.402 3.600 ( 0.000 -1.117 2.024) 2.312 3.602 ( 0.000 -1.215 1.877) 2.236 3.795 ( 0.000 1.123 1.419) 1.809 3.800 ( 0.000 0.660 0.859) 1.083 3.828 ( 0.000 1.278 1.456) 1.938 3.841 ( 0.000 0.029 0.303) 0.304 3.866 ( 0.000 1.626 1.703) 2.354 3.867 ( 0.000 1.309 1.509) 1.998 3.977 ( 0.000 -1.567 1.386) 2.092 3.982 ( 0.000 -1.761 0.941) 1.996 4.395 ( 0.000 1.085 0.578) 1.229 4.397 ( 0.000 1.027 0.208) 1.048 4.425 ( 0.000 -2.004 0.276) 2.023 4.429 ( 0.000 -2.302 -0.349) 2.329 4.625 ( 0.000 0.502 0.932) 1.058 4.626 ( 0.000 0.441 0.847) 0.955 4.719 ( 0.000 -0.746 1.069) 1.303 4.731 ( 0.000 -1.949 0.074) 1.950 5.291 ( 0.000 -0.180 0.718) 0.740 5.295 ( 0.000 -0.548 -0.020) 0.549 5.304 ( 0.000 0.281 -0.853) 0.898 5.316 ( 0.000 -0.836 -1.574) 1.782 5.367 ( 0.000 0.140 0.249) 0.286 5.368 ( 0.000 0.077 0.160) 0.178 5.462 ( 0.000 0.542 -0.549) 0.771 5.463 ( 0.000 0.430 -0.591) 0.731 6.417 ( 0.000 0.336 0.625) 0.710 6.424 ( 0.000 -0.299 0.143) 0.331 6.452 ( 0.000 -0.041 -0.068) 0.079 6.455 ( 0.000 -0.275 -0.233) 0.360 6.704 ( 0.000 4.973 0.742) 5.028 6.725 ( 0.000 4.783 -1.337) 4.966 6.801 ( 0.000 -4.519 0.523) 4.550 6.814 ( 0.000 -3.924 -0.696) 3.985 7.114 ( 0.000 -0.193 1.135) 1.151 7.115 ( 0.000 -0.304 1.068) 1.111 7.239 ( 0.000 0.458 1.087) 1.180 7.247 ( 0.000 -0.256 0.410) 0.484 9.066 ( 0.000 1.174 0.041) 1.175 9.066 ( 0.000 1.368 0.091) 1.371 9.095 ( 0.000 -1.500 0.358) 1.542 9.098 ( 0.000 -1.644 0.075) 1.645 9.252 ( 0.000 -0.662 -0.044) 0.663 9.261 ( 0.000 -1.483 -0.842) 1.705 9.294 ( 0.000 -0.201 0.544) 0.580 9.295 ( 0.000 -0.277 0.458) 0.535 9.404 ( 0.000 0.880 1.087) 1.398 9.409 ( 0.000 0.353 0.526) 0.633 9.682 ( 0.000 2.048 -0.154) 2.054 9.693 ( 0.000 1.095 -1.137) 1.579 9.815 ( 0.000 0.865 -0.457) 0.978 9.817 ( 0.000 0.064 -0.744) 0.746 9.823 ( 0.000 0.213 0.278) 0.350 9.842 ( 0.000 -0.932 -1.258) 1.566 30.766 ( 0.000 0.356 0.198) 0.407 30.771 ( 0.000 -0.160 -0.296) 0.337 30.909 ( 0.000 -0.149 0.097) 0.178 30.916 ( 0.000 -0.864 -0.577) 1.039 ======================= Grid point 86 (35/36) ======================= q-point: ( 0.25 0.40 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.71e-05 2.71e-05 2.71e-05 2.71e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.713 ( 4.672 -0.668 1.675) 5.008 0.753 ( 3.664 -4.173 -2.039) 5.916 0.832 ( 8.427 1.007 3.345) 9.123 0.892 ( 8.763 -4.577 -2.037) 10.094 0.972 ( -5.557 2.179 1.560) 6.170 0.990 ( -6.076 1.790 0.025) 6.335 1.144 ( -3.165 0.290 6.402) 7.148 1.181 ( -0.162 -1.246 1.275) 1.790 1.199 ( -1.022 0.303 0.905) 1.398 1.248 ( 0.540 -3.432 3.841) 5.179 1.294 ( -0.831 2.034 -4.343) 4.867 1.322 ( -2.474 -1.020 -2.003) 3.342 1.331 ( -0.160 1.118 0.956) 1.480 1.365 ( 2.534 -0.668 -2.368) 3.532 1.396 ( -1.244 2.361 -0.136) 2.673 1.427 ( -0.552 -0.554 -2.510) 2.629 1.601 ( 2.684 1.347 1.230) 3.245 1.629 ( 3.499 1.791 -1.085) 4.078 1.664 ( 2.174 -2.605 2.234) 4.062 1.704 ( 2.316 -2.453 -0.890) 3.489 1.738 ( -1.192 2.850 4.138) 5.164 1.750 ( 0.315 2.540 3.866) 4.637 1.883 ( -5.953 -0.625 1.305) 6.127 1.917 ( -4.987 -2.615 -0.315) 5.640 2.014 ( 1.578 2.882 -0.201) 3.292 2.036 ( 1.153 1.614 -2.253) 3.002 2.104 ( -0.573 -0.756 0.169) 0.963 2.122 ( -0.422 -1.985 -1.041) 2.280 2.244 ( 0.252 3.321 1.408) 3.616 2.266 ( -0.681 0.975 2.248) 2.543 2.276 ( -0.224 1.242 -1.309) 1.818 2.297 ( -0.679 -1.065 -0.441) 1.338 2.411 ( -0.065 2.025 0.685) 2.139 2.428 ( -0.500 1.508 -0.913) 1.832 2.449 ( 0.992 -1.546 -0.412) 1.883 2.460 ( 0.678 -1.342 -1.185) 1.914 2.647 ( 1.837 0.287 -0.064) 1.861 2.652 ( 1.984 -0.175 -0.708) 2.114 2.709 ( -0.863 -0.244 1.072) 1.398 2.712 ( -0.844 -0.498 0.671) 1.187 2.923 ( 0.347 2.761 0.550) 2.836 2.929 ( 0.355 1.276 0.370) 1.375 2.953 ( -0.693 -0.708 1.600) 1.882 2.965 ( 0.260 -0.823 0.408) 0.954 3.077 ( 0.211 1.400 1.059) 1.768 3.086 ( 0.717 1.204 0.230) 1.420 3.160 ( -0.626 -2.517 1.452) 2.973 3.174 ( -0.728 -3.490 0.109) 3.567 3.495 ( 2.770 -0.152 0.386) 2.800 3.501 ( 2.551 -0.850 -0.170) 2.694 3.598 ( -0.569 -0.879 1.856) 2.131 3.603 ( -0.436 -1.260 1.477) 1.989 3.789 ( -0.291 1.088 1.133) 1.597 3.793 ( -0.437 0.701 0.725) 1.099 3.821 ( -0.928 1.007 1.839) 2.292 3.828 ( -1.152 0.446 1.304) 1.797 3.872 ( 1.012 1.549 1.615) 2.456 3.881 ( 1.191 0.834 0.809) 1.664 3.960 ( -1.539 -1.554 1.501) 2.653 3.966 ( -1.525 -1.781 1.024) 2.558 4.390 ( -0.310 1.321 0.575) 1.473 4.394 ( -0.368 1.175 0.126) 1.238 4.428 ( 0.265 -2.452 0.115) 2.469 4.431 ( 0.145 -2.662 -0.337) 2.688 4.632 ( 0.678 1.432 1.038) 1.894 4.635 ( 0.712 1.094 0.761) 1.511 4.710 ( -0.729 -1.490 0.888) 1.881 4.719 ( -1.077 -2.334 0.192) 2.578 5.289 ( -0.116 -0.112 0.435) 0.464 5.294 ( -0.065 -0.507 -0.188) 0.545 5.298 ( -0.408 -0.093 -0.317) 0.525 5.307 ( -0.620 -0.871 -0.978) 1.449 5.387 ( 1.804 0.375 -0.072) 1.844 5.389 ( 1.865 0.150 -0.269) 1.890 5.452 ( -1.042 0.567 -0.445) 1.267 5.454 ( -0.972 0.329 -0.613) 1.196 6.419 ( 0.266 0.370 0.504) 0.680 6.426 ( 0.192 -0.165 0.043) 0.256 6.445 ( -0.615 -0.113 0.102) 0.634 6.448 ( -0.587 -0.354 -0.124) 0.697 6.704 ( 0.095 4.911 0.454) 4.933 6.719 ( -0.534 4.785 -0.984) 4.914 6.801 ( -0.029 -4.471 0.355) 4.485 6.809 ( -0.396 -4.062 -0.501) 4.112 7.137 ( 2.211 0.049 1.143) 2.489 7.140 ( 2.391 -0.257 0.873) 2.558 7.225 ( -1.447 0.393 1.103) 1.861 7.233 ( -1.456 -0.327 0.420) 1.551 9.065 ( -0.105 1.187 0.089) 1.194 9.065 ( -0.102 1.328 0.122) 1.337 9.093 ( -0.162 -1.464 0.341) 1.512 9.095 ( -0.252 -1.586 0.108) 1.609 9.252 ( 0.028 -0.430 0.054) 0.434 9.259 ( -0.191 -0.796 -0.546) 0.984 9.279 ( -0.807 -0.981 0.567) 1.390 9.284 ( -0.840 -1.145 0.111) 1.424 9.451 ( 4.284 1.111 0.724) 4.485 9.454 ( 4.086 0.831 0.429) 4.191 9.637 ( -4.168 1.753 -0.056) 4.522 9.644 ( -4.447 1.147 -0.633) 4.636 9.822 ( 0.495 0.851 -0.474) 1.093 9.823 ( 0.307 1.127 -0.473) 1.260 9.836 ( 0.940 -0.614 -0.397) 1.191 9.846 ( 0.286 -0.932 -1.055) 1.437 30.787 ( 2.081 0.335 0.176) 2.115 30.793 ( 2.114 -0.220 -0.363) 2.156 30.888 ( -2.036 -0.125 0.106) 2.042 30.895 ( -2.064 -0.805 -0.545) 2.281 ======================= Grid point 87 (36/36) ======================= q-point: (-0.50 0.40 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.71e-05 2.71e-05 2.71e-05 2.71e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 53 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.830 ( -6.619 0.889 1.785) 6.913 0.830 ( 6.619 0.889 1.785) 6.913 0.857 ( -6.369 -1.302 -0.797) 6.549 0.857 ( 6.369 -1.302 -0.797) 6.549 1.019 ( -7.737 0.354 3.689) 8.579 1.019 ( 7.737 0.354 3.689) 8.579 1.077 ( -7.783 -4.686 -0.840) 9.123 1.077 ( 7.783 -4.686 -0.840) 9.123 1.242 ( -3.239 2.288 1.299) 4.173 1.242 ( 3.239 2.288 1.299) 4.173 1.283 ( -1.766 -1.562 -0.649) 2.445 1.283 ( 1.766 -1.562 -0.649) 2.445 1.359 ( -2.303 3.058 -0.365) 3.845 1.359 ( 2.303 3.058 -0.365) 3.845 1.406 ( -1.675 -1.226 -2.274) 3.078 1.406 ( 1.675 -1.226 -2.274) 3.078 1.665 ( -2.687 2.060 1.832) 3.849 1.665 ( 2.687 2.060 1.832) 3.849 1.706 ( -1.494 1.444 2.759) 3.454 1.706 ( 1.494 1.444 2.759) 3.454 1.746 ( -4.441 0.474 0.772) 4.532 1.746 ( 4.441 0.474 0.772) 4.532 1.824 ( -3.714 -4.207 0.552) 5.639 1.824 ( 3.714 -4.207 0.552) 5.639 2.038 ( -0.839 3.817 -1.384) 4.146 2.038 ( 0.839 3.817 -1.384) 4.146 2.107 ( -0.844 -2.721 -0.819) 2.965 2.107 ( 0.844 -2.721 -0.819) 2.965 2.253 ( -0.567 2.738 1.513) 3.179 2.253 ( 0.567 2.738 1.513) 3.179 2.282 ( -0.709 -0.196 -0.638) 0.974 2.282 ( 0.709 -0.196 -0.638) 0.974 2.417 ( -0.537 2.352 0.119) 2.416 2.417 ( 0.537 2.352 0.119) 2.416 2.463 ( -0.350 -1.983 -0.954) 2.228 2.463 ( 0.350 -1.983 -0.954) 2.228 2.679 ( -0.647 0.847 0.252) 1.095 2.679 ( 0.647 0.847 0.252) 1.095 2.694 ( -0.521 -0.473 0.153) 0.721 2.694 ( 0.521 -0.473 0.153) 0.721 2.931 ( -0.498 1.351 1.197) 1.873 2.931 ( 0.498 1.351 1.197) 1.873 2.954 ( -1.091 -1.264 0.564) 1.762 2.954 ( 1.091 -1.264 0.564) 1.762 3.089 ( -0.656 2.421 0.806) 2.634 3.089 ( 0.656 2.421 0.806) 2.634 3.159 ( -0.630 -4.001 0.676) 4.106 3.159 ( 0.630 -4.001 0.676) 4.106 3.548 ( -0.528 0.801 0.707) 1.191 3.548 ( 0.528 0.801 0.707) 1.191 3.576 ( -0.595 -1.902 0.895) 2.184 3.576 ( 0.595 -1.902 0.895) 2.184 3.796 ( -0.682 0.947 1.257) 1.715 3.796 ( 0.682 0.947 1.257) 1.715 3.802 ( -0.767 0.515 1.467) 1.734 3.802 ( 0.767 0.515 1.467) 1.734 3.896 ( -0.560 1.716 1.201) 2.168 3.896 ( 0.560 1.716 1.201) 2.168 3.939 ( -0.390 -2.298 1.360) 2.699 3.939 ( 0.390 -2.298 1.360) 2.699 4.388 ( -0.150 1.415 0.323) 1.459 4.388 ( 0.150 1.415 0.323) 1.459 4.432 ( -0.097 -2.944 -0.202) 2.953 4.432 ( 0.097 -2.944 -0.202) 2.953 4.643 ( -0.115 2.634 0.938) 2.799 4.643 ( 0.115 2.634 0.938) 2.799 4.702 ( -0.247 -3.046 0.483) 3.094 4.702 ( 0.247 -3.046 0.483) 3.094 5.290 ( -0.221 -0.073 0.080) 0.246 5.290 ( 0.221 -0.073 0.080) 0.246 5.298 ( -0.337 -0.831 -0.437) 0.997 5.298 ( 0.337 -0.831 -0.437) 0.997 5.421 ( -0.690 0.771 -0.564) 1.178 5.421 ( 0.690 0.771 -0.564) 1.178 5.429 ( -0.691 0.017 -0.296) 0.751 5.429 ( 0.691 0.017 -0.296) 0.751 6.427 ( -0.354 0.473 0.071) 0.595 6.427 ( 0.354 0.473 0.071) 0.595 6.438 ( -0.271 -0.594 0.220) 0.689 6.438 ( 0.271 -0.594 0.220) 0.689 6.709 ( -0.422 4.819 -0.237) 4.843 6.709 ( 0.422 4.819 -0.237) 4.843 6.803 ( -0.255 -4.307 -0.067) 4.315 6.803 ( 0.255 -4.307 -0.067) 4.315 7.182 ( -1.066 0.716 1.107) 1.695 7.182 ( 1.066 0.716 1.107) 1.695 7.196 ( -1.190 -0.717 0.595) 1.511 7.196 ( 1.190 -0.717 0.595) 1.511 9.064 ( -0.002 1.240 0.146) 1.249 9.064 ( 0.002 1.240 0.146) 1.249 9.092 ( -0.084 -1.481 0.232) 1.501 9.092 ( 0.084 -1.481 0.232) 1.501 9.254 ( -0.219 -0.016 0.093) 0.238 9.254 ( 0.219 -0.016 0.093) 0.238 9.274 ( -0.192 -1.897 -0.001) 1.907 9.274 ( 0.192 -1.897 -0.001) 1.907 9.545 ( -5.041 1.395 0.228) 5.236 9.545 ( 5.041 1.395 0.228) 5.236 9.547 ( -5.237 1.211 0.047) 5.375 9.547 ( 5.237 1.211 0.047) 5.375 9.827 ( -0.016 1.104 -0.480) 1.205 9.827 ( 0.016 1.104 -0.480) 1.205 9.847 ( -0.193 -0.852 -0.765) 1.161 9.847 ( 0.193 -0.852 -0.765) 1.161 30.833 ( -1.215 0.563 -0.079) 1.341 30.833 ( 1.215 0.563 -0.079) 1.341 30.849 ( -1.245 -0.969 -0.258) 1.599 30.849 ( 1.245 -0.969 -0.258) 1.599 =================== 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 3/15120 10.0 10.140 13.842 9.917 0.000 0.000 -0.000 3/15120 20.0 2.443 3.348 2.200 0.000 0.000 -0.000 3/15120 30.0 1.207 1.655 1.074 0.000 0.000 -0.000 3/15120 40.0 0.782 1.073 0.697 0.000 0.000 -0.000 3/15120 50.0 0.578 0.794 0.516 0.000 0.000 -0.000 3/15120 60.0 0.460 0.634 0.412 0.000 0.000 -0.000 3/15120 70.0 0.383 0.530 0.344 0.000 0.000 -0.000 3/15120 80.0 0.330 0.458 0.296 0.000 0.000 -0.000 3/15120 90.0 0.291 0.404 0.260 0.000 0.000 -0.000 3/15120 100.0 0.261 0.363 0.233 0.000 0.000 -0.000 3/15120 110.0 0.237 0.330 0.211 0.000 0.000 -0.000 3/15120 120.0 0.217 0.303 0.192 0.000 0.000 -0.000 3/15120 130.0 0.201 0.281 0.177 0.000 0.000 -0.000 3/15120 140.0 0.187 0.261 0.165 0.000 0.000 -0.000 3/15120 150.0 0.176 0.245 0.153 0.000 0.000 -0.000 3/15120 160.0 0.165 0.230 0.144 0.000 0.000 -0.000 3/15120 170.0 0.156 0.217 0.135 0.000 0.000 -0.000 3/15120 180.0 0.148 0.206 0.128 0.000 0.000 -0.000 3/15120 190.0 0.141 0.196 0.121 0.000 0.000 -0.000 3/15120 200.0 0.135 0.187 0.115 0.000 0.000 -0.000 3/15120 210.0 0.129 0.178 0.110 0.000 0.000 -0.000 3/15120 220.0 0.124 0.171 0.105 0.000 0.000 -0.000 3/15120 230.0 0.119 0.164 0.101 0.000 0.000 -0.000 3/15120 240.0 0.114 0.157 0.097 0.000 0.000 -0.000 3/15120 250.0 0.110 0.151 0.093 0.000 0.000 -0.000 3/15120 260.0 0.106 0.146 0.089 0.000 0.000 -0.000 3/15120 270.0 0.103 0.141 0.086 0.000 0.000 -0.000 3/15120 280.0 0.100 0.136 0.083 0.000 0.000 -0.000 3/15120 290.0 0.097 0.132 0.080 0.000 0.000 -0.000 3/15120 300.0 0.094 0.128 0.078 0.000 0.000 -0.000 3/15120 310.0 0.091 0.124 0.075 0.000 0.000 -0.000 3/15120 320.0 0.089 0.120 0.073 0.000 0.000 -0.000 3/15120 330.0 0.086 0.117 0.071 0.000 0.000 -0.000 3/15120 340.0 0.084 0.114 0.069 0.000 0.000 -0.000 3/15120 350.0 0.082 0.111 0.067 0.000 0.000 -0.000 3/15120 360.0 0.080 0.108 0.065 0.000 0.000 -0.000 3/15120 370.0 0.078 0.105 0.064 0.000 0.000 -0.000 3/15120 380.0 0.076 0.102 0.062 0.000 0.000 -0.000 3/15120 390.0 0.074 0.100 0.060 0.000 0.000 -0.000 3/15120 400.0 0.073 0.098 0.059 0.000 0.000 -0.000 3/15120 410.0 0.071 0.095 0.058 0.000 0.000 -0.000 3/15120 420.0 0.070 0.093 0.056 0.000 0.000 -0.000 3/15120 430.0 0.068 0.091 0.055 0.000 0.000 -0.000 3/15120 440.0 0.067 0.089 0.054 0.000 0.000 -0.000 3/15120 450.0 0.066 0.088 0.053 0.000 0.000 -0.000 3/15120 460.0 0.065 0.086 0.052 0.000 0.000 -0.000 3/15120 470.0 0.063 0.084 0.051 0.000 0.000 -0.000 3/15120 480.0 0.062 0.082 0.050 0.000 0.000 -0.000 3/15120 490.0 0.061 0.081 0.049 0.000 0.000 -0.000 3/15120 500.0 0.060 0.079 0.048 0.000 0.000 -0.000 3/15120 510.0 0.059 0.078 0.047 0.000 0.000 -0.000 3/15120 520.0 0.058 0.077 0.046 0.000 0.000 -0.000 3/15120 530.0 0.057 0.075 0.045 0.000 0.000 -0.000 3/15120 540.0 0.056 0.074 0.044 0.000 0.000 -0.000 3/15120 550.0 0.055 0.073 0.044 0.000 0.000 -0.000 3/15120 560.0 0.055 0.071 0.043 0.000 0.000 -0.000 3/15120 570.0 0.054 0.070 0.042 0.000 0.000 -0.000 3/15120 580.0 0.053 0.069 0.041 0.000 0.000 -0.000 3/15120 590.0 0.052 0.068 0.041 0.000 0.000 -0.000 3/15120 600.0 0.051 0.067 0.040 0.000 0.000 -0.000 3/15120 610.0 0.051 0.066 0.039 0.000 0.000 -0.000 3/15120 620.0 0.050 0.065 0.039 0.000 0.000 -0.000 3/15120 630.0 0.049 0.064 0.038 0.000 0.000 -0.000 3/15120 640.0 0.049 0.063 0.038 0.000 0.000 -0.000 3/15120 650.0 0.048 0.062 0.037 0.000 0.000 -0.000 3/15120 660.0 0.047 0.061 0.037 0.000 0.000 -0.000 3/15120 670.0 0.047 0.060 0.036 0.000 0.000 -0.000 3/15120 680.0 0.046 0.060 0.036 0.000 0.000 -0.000 3/15120 690.0 0.046 0.059 0.035 0.000 0.000 -0.000 3/15120 700.0 0.045 0.058 0.035 0.000 0.000 -0.000 3/15120 710.0 0.045 0.057 0.034 0.000 0.000 -0.000 3/15120 720.0 0.044 0.057 0.034 0.000 0.000 -0.000 3/15120 730.0 0.044 0.056 0.033 0.000 0.000 -0.000 3/15120 740.0 0.043 0.055 0.033 0.000 0.000 -0.000 3/15120 750.0 0.043 0.054 0.032 0.000 0.000 -0.000 3/15120 760.0 0.042 0.054 0.032 0.000 0.000 -0.000 3/15120 770.0 0.042 0.053 0.032 0.000 0.000 -0.000 3/15120 780.0 0.041 0.052 0.031 0.000 0.000 -0.000 3/15120 790.0 0.041 0.052 0.031 0.000 0.000 -0.000 3/15120 800.0 0.040 0.051 0.031 0.000 0.000 -0.000 3/15120 810.0 0.040 0.051 0.030 0.000 0.000 -0.000 3/15120 820.0 0.040 0.050 0.030 0.000 0.000 -0.000 3/15120 830.0 0.039 0.049 0.029 0.000 0.000 -0.000 3/15120 840.0 0.039 0.049 0.029 0.000 0.000 -0.000 3/15120 850.0 0.038 0.048 0.029 0.000 0.000 -0.000 3/15120 860.0 0.038 0.048 0.028 0.000 0.000 -0.000 3/15120 870.0 0.038 0.047 0.028 0.000 0.000 -0.000 3/15120 880.0 0.037 0.047 0.028 0.000 0.000 -0.000 3/15120 890.0 0.037 0.046 0.028 0.000 0.000 -0.000 3/15120 900.0 0.037 0.046 0.027 0.000 0.000 -0.000 3/15120 910.0 0.036 0.045 0.027 0.000 0.000 -0.000 3/15120 920.0 0.036 0.045 0.027 0.000 0.000 -0.000 3/15120 930.0 0.036 0.045 0.026 0.000 0.000 -0.000 3/15120 940.0 0.035 0.044 0.026 0.000 0.000 -0.000 3/15120 950.0 0.035 0.044 0.026 0.000 0.000 -0.000 3/15120 960.0 0.035 0.043 0.026 0.000 0.000 -0.000 3/15120 970.0 0.034 0.043 0.025 0.000 0.000 -0.000 3/15120 980.0 0.034 0.042 0.025 0.000 0.000 -0.000 3/15120 990.0 0.034 0.042 0.025 0.000 0.000 -0.000 3/15120 1000.0 0.034 0.042 0.025 0.000 0.000 -0.000 3/15120 Thermal conductivity related properties were written into "kappa-m457.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 12:39:09]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|