----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 21:03:49]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) Number of symmetry operations in supercell: 96 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 8.478142979999999 0.000000000000000 0.000000000000000 b 0.000000000000000 4.847035740000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.780447110000000 Atomic positions (fractional): *1 Ag 0.16918448147646 0.25000000000000 0.58897754979562 107.868 2 Ag 0.83081551852354 0.75000000000000 0.41102245020438 107.868 3 Ag 0.33081551852354 0.75000000000000 0.08897754979562 107.868 4 Ag 0.66918448147646 0.25000000000000 0.91102245020438 107.868 *5 Te 0.18193108975451 0.75000000000000 0.40412110157921 127.600 6 Te 0.68193108975451 0.75000000000000 0.09587889842079 127.600 7 Te 0.81806891024549 0.25000000000000 0.59587889842079 127.600 8 Te 0.31806891024549 0.25000000000000 0.90412110157921 127.600 *9 Tl 0.98225029509057 0.25000000000000 0.17721643418023 204.383 10 Tl 0.51774970490943 0.75000000000000 0.67721643418024 204.383 11 Tl 0.48225029509057 0.25000000000000 0.32278356581976 204.383 12 Tl 0.01774970490943 0.75000000000000 0.82278356581976 204.383 -------------------------------- unit cell --------------------------------- Lattice vectors: a 8.478142979999999 0.000000000000000 0.000000000000000 b 0.000000000000000 4.847035740000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.780447110000000 Atomic positions (fractional): *1 Ag 0.16918448147646 0.25000000000000 0.58897754979562 107.868 > 1 2 Ag 0.83081551852354 0.75000000000000 0.41102245020438 107.868 > 2 3 Ag 0.33081551852354 0.75000000000000 0.08897754979562 107.868 > 3 4 Ag 0.66918448147646 0.25000000000000 0.91102245020438 107.868 > 4 *5 Te 0.18193108975451 0.75000000000000 0.40412110157921 127.600 > 5 6 Te 0.68193108975451 0.75000000000000 0.09587889842079 127.600 > 6 7 Te 0.81806891024549 0.25000000000000 0.59587889842079 127.600 > 7 8 Te 0.31806891024549 0.25000000000000 0.90412110157921 127.600 > 8 *9 Tl 0.98225029509057 0.25000000000000 0.17721643418023 204.383 > 9 10 Tl 0.51774970490943 0.75000000000000 0.67721643418024 204.383 > 10 11 Tl 0.48225029509057 0.25000000000000 0.32278356581976 204.383 > 11 12 Tl 0.01774970490943 0.75000000000000 0.82278356581976 204.383 > 12 -------------------------------- super cell -------------------------------- Lattice vectors: a 16.956285959999999 0.000000000000000 0.000000000000000 b 0.000000000000000 14.541107220000001 0.000000000000000 c 0.000000000000000 0.000000000000000 15.560894220000000 Atomic positions (fractional): *1 Ag 0.08459224073823 0.08333333333333 0.29448877489781 107.868 > 1 2 Ag 0.58459224073823 0.08333333333333 0.29448877489781 107.868 > 1 3 Ag 0.08459224073823 0.41666666666667 0.29448877489781 107.868 > 1 4 Ag 0.58459224073823 0.41666666666667 0.29448877489781 107.868 > 1 5 Ag 0.08459224073823 0.75000000000000 0.29448877489781 107.868 > 1 6 Ag 0.58459224073823 0.75000000000000 0.29448877489781 107.868 > 1 7 Ag 0.08459224073823 0.08333333333333 0.79448877489781 107.868 > 1 8 Ag 0.58459224073823 0.08333333333333 0.79448877489781 107.868 > 1 9 Ag 0.08459224073823 0.41666666666667 0.79448877489781 107.868 > 1 10 Ag 0.58459224073823 0.41666666666667 0.79448877489781 107.868 > 1 11 Ag 0.08459224073823 0.75000000000000 0.79448877489781 107.868 > 1 12 Ag 0.58459224073823 0.75000000000000 0.79448877489781 107.868 > 1 13 Ag 0.41540775926177 0.25000000000000 0.20551122510219 107.868 > 2 14 Ag 0.91540775926177 0.25000000000000 0.20551122510219 107.868 > 2 15 Ag 0.41540775926177 0.58333333333333 0.20551122510219 107.868 > 2 16 Ag 0.91540775926177 0.58333333333333 0.20551122510219 107.868 > 2 17 Ag 0.41540775926177 0.91666666666667 0.20551122510219 107.868 > 2 18 Ag 0.91540775926177 0.91666666666667 0.20551122510219 107.868 > 2 19 Ag 0.41540775926177 0.25000000000000 0.70551122510219 107.868 > 2 20 Ag 0.91540775926177 0.25000000000000 0.70551122510219 107.868 > 2 21 Ag 0.41540775926177 0.58333333333333 0.70551122510219 107.868 > 2 22 Ag 0.91540775926177 0.58333333333333 0.70551122510219 107.868 > 2 23 Ag 0.41540775926177 0.91666666666667 0.70551122510219 107.868 > 2 24 Ag 0.91540775926177 0.91666666666667 0.70551122510219 107.868 > 2 25 Ag 0.16540775926177 0.25000000000000 0.04448877489781 107.868 > 3 26 Ag 0.66540775926177 0.25000000000000 0.04448877489781 107.868 > 3 27 Ag 0.16540775926177 0.58333333333333 0.04448877489781 107.868 > 3 28 Ag 0.66540775926177 0.58333333333333 0.04448877489781 107.868 > 3 29 Ag 0.16540775926177 0.91666666666667 0.04448877489781 107.868 > 3 30 Ag 0.66540775926177 0.91666666666667 0.04448877489781 107.868 > 3 31 Ag 0.16540775926177 0.25000000000000 0.54448877489781 107.868 > 3 32 Ag 0.66540775926177 0.25000000000000 0.54448877489781 107.868 > 3 33 Ag 0.16540775926177 0.58333333333333 0.54448877489781 107.868 > 3 34 Ag 0.66540775926177 0.58333333333333 0.54448877489781 107.868 > 3 35 Ag 0.16540775926177 0.91666666666667 0.54448877489781 107.868 > 3 36 Ag 0.66540775926177 0.91666666666667 0.54448877489781 107.868 > 3 37 Ag 0.33459224073823 0.08333333333333 0.45551122510219 107.868 > 4 38 Ag 0.83459224073823 0.08333333333333 0.45551122510219 107.868 > 4 39 Ag 0.33459224073823 0.41666666666667 0.45551122510219 107.868 > 4 40 Ag 0.83459224073823 0.41666666666667 0.45551122510219 107.868 > 4 41 Ag 0.33459224073823 0.75000000000000 0.45551122510219 107.868 > 4 42 Ag 0.83459224073823 0.75000000000000 0.45551122510219 107.868 > 4 43 Ag 0.33459224073823 0.08333333333333 0.95551122510219 107.868 > 4 44 Ag 0.83459224073823 0.08333333333333 0.95551122510219 107.868 > 4 45 Ag 0.33459224073823 0.41666666666667 0.95551122510219 107.868 > 4 46 Ag 0.83459224073823 0.41666666666667 0.95551122510219 107.868 > 4 47 Ag 0.33459224073823 0.75000000000000 0.95551122510219 107.868 > 4 48 Ag 0.83459224073823 0.75000000000000 0.95551122510219 107.868 > 4 *49 Te 0.09096554487726 0.25000000000000 0.20206055078960 127.600 > 5 50 Te 0.59096554487726 0.25000000000000 0.20206055078960 127.600 > 5 51 Te 0.09096554487726 0.58333333333333 0.20206055078960 127.600 > 5 52 Te 0.59096554487726 0.58333333333333 0.20206055078960 127.600 > 5 53 Te 0.09096554487726 0.91666666666667 0.20206055078960 127.600 > 5 54 Te 0.59096554487726 0.91666666666667 0.20206055078960 127.600 > 5 55 Te 0.09096554487726 0.25000000000000 0.70206055078960 127.600 > 5 56 Te 0.59096554487726 0.25000000000000 0.70206055078960 127.600 > 5 57 Te 0.09096554487726 0.58333333333333 0.70206055078960 127.600 > 5 58 Te 0.59096554487726 0.58333333333333 0.70206055078960 127.600 > 5 59 Te 0.09096554487726 0.91666666666667 0.70206055078960 127.600 > 5 60 Te 0.59096554487726 0.91666666666667 0.70206055078960 127.600 > 5 61 Te 0.34096554487726 0.25000000000000 0.04793944921040 127.600 > 6 62 Te 0.84096554487726 0.25000000000000 0.04793944921040 127.600 > 6 63 Te 0.34096554487726 0.58333333333333 0.04793944921040 127.600 > 6 64 Te 0.84096554487726 0.58333333333333 0.04793944921040 127.600 > 6 65 Te 0.34096554487726 0.91666666666667 0.04793944921040 127.600 > 6 66 Te 0.84096554487726 0.91666666666667 0.04793944921040 127.600 > 6 67 Te 0.34096554487726 0.25000000000000 0.54793944921040 127.600 > 6 68 Te 0.84096554487726 0.25000000000000 0.54793944921040 127.600 > 6 69 Te 0.34096554487726 0.58333333333333 0.54793944921040 127.600 > 6 70 Te 0.84096554487726 0.58333333333333 0.54793944921040 127.600 > 6 71 Te 0.34096554487726 0.91666666666667 0.54793944921040 127.600 > 6 72 Te 0.84096554487726 0.91666666666667 0.54793944921040 127.600 > 6 73 Te 0.40903445512274 0.08333333333333 0.29793944921040 127.600 > 7 74 Te 0.90903445512274 0.08333333333333 0.29793944921040 127.600 > 7 75 Te 0.40903445512274 0.41666666666667 0.29793944921040 127.600 > 7 76 Te 0.90903445512274 0.41666666666667 0.29793944921040 127.600 > 7 77 Te 0.40903445512274 0.75000000000000 0.29793944921040 127.600 > 7 78 Te 0.90903445512274 0.75000000000000 0.29793944921040 127.600 > 7 79 Te 0.40903445512274 0.08333333333333 0.79793944921040 127.600 > 7 80 Te 0.90903445512274 0.08333333333333 0.79793944921040 127.600 > 7 81 Te 0.40903445512274 0.41666666666667 0.79793944921040 127.600 > 7 82 Te 0.90903445512274 0.41666666666667 0.79793944921040 127.600 > 7 83 Te 0.40903445512274 0.75000000000000 0.79793944921040 127.600 > 7 84 Te 0.90903445512274 0.75000000000000 0.79793944921040 127.600 > 7 85 Te 0.15903445512274 0.08333333333333 0.45206055078960 127.600 > 8 86 Te 0.65903445512274 0.08333333333333 0.45206055078960 127.600 > 8 87 Te 0.15903445512274 0.41666666666667 0.45206055078960 127.600 > 8 88 Te 0.65903445512274 0.41666666666667 0.45206055078960 127.600 > 8 89 Te 0.15903445512274 0.75000000000000 0.45206055078960 127.600 > 8 90 Te 0.65903445512274 0.75000000000000 0.45206055078960 127.600 > 8 91 Te 0.15903445512274 0.08333333333333 0.95206055078960 127.600 > 8 92 Te 0.65903445512274 0.08333333333333 0.95206055078960 127.600 > 8 93 Te 0.15903445512274 0.41666666666667 0.95206055078960 127.600 > 8 94 Te 0.65903445512274 0.41666666666667 0.95206055078960 127.600 > 8 95 Te 0.15903445512274 0.75000000000000 0.95206055078960 127.600 > 8 96 Te 0.65903445512274 0.75000000000000 0.95206055078960 127.600 > 8 *97 Tl 0.49112514754528 0.08333333333333 0.08860821709012 204.383 > 9 98 Tl 0.99112514754528 0.08333333333333 0.08860821709012 204.383 > 9 99 Tl 0.49112514754528 0.41666666666667 0.08860821709012 204.383 > 9 100 Tl 0.99112514754528 0.41666666666667 0.08860821709012 204.383 > 9 101 Tl 0.49112514754528 0.75000000000000 0.08860821709012 204.383 > 9 102 Tl 0.99112514754528 0.75000000000000 0.08860821709012 204.383 > 9 103 Tl 0.49112514754528 0.08333333333333 0.58860821709012 204.383 > 9 104 Tl 0.99112514754528 0.08333333333333 0.58860821709012 204.383 > 9 105 Tl 0.49112514754528 0.41666666666667 0.58860821709012 204.383 > 9 106 Tl 0.99112514754528 0.41666666666667 0.58860821709012 204.383 > 9 107 Tl 0.49112514754528 0.75000000000000 0.58860821709012 204.383 > 9 108 Tl 0.99112514754528 0.75000000000000 0.58860821709012 204.383 > 9 109 Tl 0.25887485245472 0.25000000000000 0.33860821709012 204.383 > 10 110 Tl 0.75887485245472 0.25000000000000 0.33860821709012 204.383 > 10 111 Tl 0.25887485245472 0.58333333333333 0.33860821709012 204.383 > 10 112 Tl 0.75887485245472 0.58333333333333 0.33860821709012 204.383 > 10 113 Tl 0.25887485245472 0.91666666666667 0.33860821709012 204.383 > 10 114 Tl 0.75887485245472 0.91666666666667 0.33860821709012 204.383 > 10 115 Tl 0.25887485245472 0.25000000000000 0.83860821709012 204.383 > 10 116 Tl 0.75887485245472 0.25000000000000 0.83860821709012 204.383 > 10 117 Tl 0.25887485245472 0.58333333333333 0.83860821709012 204.383 > 10 118 Tl 0.75887485245472 0.58333333333333 0.83860821709012 204.383 > 10 119 Tl 0.25887485245472 0.91666666666667 0.83860821709012 204.383 > 10 120 Tl 0.75887485245472 0.91666666666667 0.83860821709012 204.383 > 10 121 Tl 0.24112514754528 0.08333333333333 0.16139178290988 204.383 > 11 122 Tl 0.74112514754528 0.08333333333333 0.16139178290988 204.383 > 11 123 Tl 0.24112514754528 0.41666666666667 0.16139178290988 204.383 > 11 124 Tl 0.74112514754528 0.41666666666667 0.16139178290988 204.383 > 11 125 Tl 0.24112514754528 0.75000000000000 0.16139178290988 204.383 > 11 126 Tl 0.74112514754528 0.75000000000000 0.16139178290988 204.383 > 11 127 Tl 0.24112514754528 0.08333333333333 0.66139178290988 204.383 > 11 128 Tl 0.74112514754528 0.08333333333333 0.66139178290988 204.383 > 11 129 Tl 0.24112514754528 0.41666666666667 0.66139178290988 204.383 > 11 130 Tl 0.74112514754528 0.41666666666667 0.66139178290988 204.383 > 11 131 Tl 0.24112514754528 0.75000000000000 0.66139178290988 204.383 > 11 132 Tl 0.74112514754528 0.75000000000000 0.66139178290988 204.383 > 11 133 Tl 0.00887485245472 0.25000000000000 0.41139178290988 204.383 > 12 134 Tl 0.50887485245472 0.25000000000000 0.41139178290988 204.383 > 12 135 Tl 0.00887485245472 0.58333333333333 0.41139178290988 204.383 > 12 136 Tl 0.50887485245472 0.58333333333333 0.41139178290988 204.383 > 12 137 Tl 0.00887485245472 0.91666666666667 0.41139178290988 204.383 > 12 138 Tl 0.50887485245472 0.91666666666667 0.41139178290988 204.383 > 12 139 Tl 0.00887485245472 0.25000000000000 0.91139178290988 204.383 > 12 140 Tl 0.50887485245472 0.25000000000000 0.91139178290988 204.383 > 12 141 Tl 0.00887485245472 0.58333333333333 0.91139178290988 204.383 > 12 142 Tl 0.50887485245472 0.58333333333333 0.91139178290988 204.383 > 12 143 Tl 0.00887485245472 0.91666666666667 0.91139178290988 204.383 > 12 144 Tl 0.50887485245472 0.91666666666667 0.91139178290988 204.383 > 12 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 22.9372621 0.0000000 0.0000000 0.0000000 28.3147619 0.0000000 0.0000000 0.0000000 19.8455706 -------------------------- Born effective charges -------------------------- 1 Ag 0.9859728 0.0000000 0.5581718 0.0000000 1.8733595 0.0000000 0.3439477 0.0000000 0.9962334 2 Ag 0.9859728 0.0000000 0.5581718 0.0000000 1.8733595 0.0000000 0.3439477 0.0000000 0.9962334 3 Ag 0.9859728 0.0000000 -0.5581718 0.0000000 1.8733595 0.0000000 -0.3439477 0.0000000 0.9962334 4 Ag 0.9859728 0.0000000 -0.5581718 0.0000000 1.8733595 0.0000000 -0.3439477 0.0000000 0.9962334 5 Te -3.8181141 0.0000000 0.1302645 0.0000000 -4.7581598 0.0000000 0.4102054 0.0000000 -3.0508978 6 Te -3.8181141 0.0000000 -0.1302645 0.0000000 -4.7581598 0.0000000 -0.4102054 0.0000000 -3.0508978 7 Te -3.8181141 0.0000000 0.1302645 0.0000000 -4.7581598 0.0000000 0.4102054 0.0000000 -3.0508978 8 Te -3.8181141 0.0000000 -0.1302645 0.0000000 -4.7581598 0.0000000 -0.4102054 0.0000000 -3.0508978 9 Tl 2.8321413 0.0000000 -0.0304447 0.0000000 2.8848003 0.0000000 0.1104968 0.0000000 2.0546644 10 Tl 2.8321413 0.0000000 0.0304447 0.0000000 2.8848003 0.0000000 -0.1104968 0.0000000 2.0546644 11 Tl 2.8321413 0.0000000 0.0304447 0.0000000 2.8848003 0.0000000 -0.1104968 0.0000000 2.0546644 12 Tl 2.8321413 0.0000000 -0.0304447 0.0000000 2.8848003 0.0000000 0.1104968 0.0000000 2.0546644 ---------------------------------------------------------------------------- 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: 8352/8352 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1080 Number of blocks in projector: 1080 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: 288 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 168 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 168 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 168 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 144 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 144 Use standard eigh solver. Tree of FC basis block matrices: - (1080, 1065), data: False |-- (144, 144), data: True |-- (144, 144), data: True |-- (168, 165), data: True |-- (168, 165), data: True |-- (168, 165), data: True |-- (288, 282), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.007 Solver_block: 100 / 240 - Time: 1.517 Solver_block: 200 / 240 - Time: 1.553 Solver_block: 240 / 240 - Time: 0.693 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 3.790 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 432/432 Permutation basis: 8352/8352 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1080 Number of blocks in projector: 1080 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: 288 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 168 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 168 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 168 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 144 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 144 Use standard eigh solver. Tree of FC basis block matrices: - (1080, 1065), data: False |-- (144, 144), data: True |-- (144, 144), data: True |-- (168, 165), data: True |-- (168, 165), data: True |-- (168, 165), data: True |-- (288, 282), data: True Max drift after symmetrization by symfc projector: -0.00000000 (zz) -0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 21:04:06]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 21:04:06]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 8.478142979999999 0.000000000000000 0.000000000000000 b 0.000000000000000 4.847035740000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.780447110000000 Atomic positions (fractional): 1 Ag 0.16918448147646 0.25000000000000 0.58897754979562 107.868 2 Ag 0.83081551852354 0.75000000000000 0.41102245020438 107.868 3 Ag 0.33081551852354 0.75000000000000 0.08897754979562 107.868 4 Ag 0.66918448147646 0.25000000000000 0.91102245020438 107.868 5 Te 0.18193108975451 0.75000000000000 0.40412110157921 127.600 6 Te 0.68193108975451 0.75000000000000 0.09587889842079 127.600 7 Te 0.81806891024549 0.25000000000000 0.59587889842079 127.600 8 Te 0.31806891024549 0.25000000000000 0.90412110157921 127.600 9 Tl 0.98225029509057 0.25000000000000 0.17721643418023 204.383 10 Tl 0.51774970490943 0.75000000000000 0.67721643418024 204.383 11 Tl 0.48225029509057 0.25000000000000 0.32278356581976 204.383 12 Tl 0.01774970490943 0.75000000000000 0.82278356581976 204.383 -------------------------------- supercell --------------------------------- Lattice vectors: a 16.956285959999999 0.000000000000000 0.000000000000000 b 0.000000000000000 14.541107220000001 0.000000000000000 c 0.000000000000000 0.000000000000000 15.560894220000000 Atomic positions (fractional): 1 Ag 0.08459224073823 0.08333333333333 0.29448877489781 107.868 > 1 2 Ag 0.58459224073823 0.08333333333333 0.29448877489781 107.868 > 1 3 Ag 0.08459224073823 0.41666666666667 0.29448877489781 107.868 > 1 4 Ag 0.58459224073823 0.41666666666667 0.29448877489781 107.868 > 1 5 Ag 0.08459224073823 0.75000000000000 0.29448877489781 107.868 > 1 6 Ag 0.58459224073823 0.75000000000000 0.29448877489781 107.868 > 1 7 Ag 0.08459224073823 0.08333333333333 0.79448877489781 107.868 > 1 8 Ag 0.58459224073823 0.08333333333333 0.79448877489781 107.868 > 1 9 Ag 0.08459224073823 0.41666666666667 0.79448877489781 107.868 > 1 10 Ag 0.58459224073823 0.41666666666667 0.79448877489781 107.868 > 1 11 Ag 0.08459224073823 0.75000000000000 0.79448877489781 107.868 > 1 12 Ag 0.58459224073823 0.75000000000000 0.79448877489781 107.868 > 1 13 Ag 0.41540775926177 0.25000000000000 0.20551122510219 107.868 > 13 14 Ag 0.91540775926177 0.25000000000000 0.20551122510219 107.868 > 13 15 Ag 0.41540775926177 0.58333333333333 0.20551122510219 107.868 > 13 16 Ag 0.91540775926177 0.58333333333333 0.20551122510219 107.868 > 13 17 Ag 0.41540775926177 0.91666666666667 0.20551122510219 107.868 > 13 18 Ag 0.91540775926177 0.91666666666667 0.20551122510219 107.868 > 13 19 Ag 0.41540775926177 0.25000000000000 0.70551122510219 107.868 > 13 20 Ag 0.91540775926177 0.25000000000000 0.70551122510219 107.868 > 13 21 Ag 0.41540775926177 0.58333333333333 0.70551122510219 107.868 > 13 22 Ag 0.91540775926177 0.58333333333333 0.70551122510219 107.868 > 13 23 Ag 0.41540775926177 0.91666666666667 0.70551122510219 107.868 > 13 24 Ag 0.91540775926177 0.91666666666667 0.70551122510219 107.868 > 13 25 Ag 0.16540775926177 0.25000000000000 0.04448877489781 107.868 > 25 26 Ag 0.66540775926177 0.25000000000000 0.04448877489781 107.868 > 25 27 Ag 0.16540775926177 0.58333333333333 0.04448877489781 107.868 > 25 28 Ag 0.66540775926177 0.58333333333333 0.04448877489781 107.868 > 25 29 Ag 0.16540775926177 0.91666666666667 0.04448877489781 107.868 > 25 30 Ag 0.66540775926177 0.91666666666667 0.04448877489781 107.868 > 25 31 Ag 0.16540775926177 0.25000000000000 0.54448877489781 107.868 > 25 32 Ag 0.66540775926177 0.25000000000000 0.54448877489781 107.868 > 25 33 Ag 0.16540775926177 0.58333333333333 0.54448877489781 107.868 > 25 34 Ag 0.66540775926177 0.58333333333333 0.54448877489781 107.868 > 25 35 Ag 0.16540775926177 0.91666666666667 0.54448877489781 107.868 > 25 36 Ag 0.66540775926177 0.91666666666667 0.54448877489781 107.868 > 25 37 Ag 0.33459224073823 0.08333333333333 0.45551122510219 107.868 > 37 38 Ag 0.83459224073823 0.08333333333333 0.45551122510219 107.868 > 37 39 Ag 0.33459224073823 0.41666666666667 0.45551122510219 107.868 > 37 40 Ag 0.83459224073823 0.41666666666667 0.45551122510219 107.868 > 37 41 Ag 0.33459224073823 0.75000000000000 0.45551122510219 107.868 > 37 42 Ag 0.83459224073823 0.75000000000000 0.45551122510219 107.868 > 37 43 Ag 0.33459224073823 0.08333333333333 0.95551122510219 107.868 > 37 44 Ag 0.83459224073823 0.08333333333333 0.95551122510219 107.868 > 37 45 Ag 0.33459224073823 0.41666666666667 0.95551122510219 107.868 > 37 46 Ag 0.83459224073823 0.41666666666667 0.95551122510219 107.868 > 37 47 Ag 0.33459224073823 0.75000000000000 0.95551122510219 107.868 > 37 48 Ag 0.83459224073823 0.75000000000000 0.95551122510219 107.868 > 37 49 Te 0.09096554487726 0.25000000000000 0.20206055078960 127.600 > 49 50 Te 0.59096554487726 0.25000000000000 0.20206055078960 127.600 > 49 51 Te 0.09096554487726 0.58333333333333 0.20206055078960 127.600 > 49 52 Te 0.59096554487726 0.58333333333333 0.20206055078960 127.600 > 49 53 Te 0.09096554487726 0.91666666666667 0.20206055078960 127.600 > 49 54 Te 0.59096554487726 0.91666666666667 0.20206055078960 127.600 > 49 55 Te 0.09096554487726 0.25000000000000 0.70206055078960 127.600 > 49 56 Te 0.59096554487726 0.25000000000000 0.70206055078960 127.600 > 49 57 Te 0.09096554487726 0.58333333333333 0.70206055078960 127.600 > 49 58 Te 0.59096554487726 0.58333333333333 0.70206055078960 127.600 > 49 59 Te 0.09096554487726 0.91666666666667 0.70206055078960 127.600 > 49 60 Te 0.59096554487726 0.91666666666667 0.70206055078960 127.600 > 49 61 Te 0.34096554487726 0.25000000000000 0.04793944921040 127.600 > 61 62 Te 0.84096554487726 0.25000000000000 0.04793944921040 127.600 > 61 63 Te 0.34096554487726 0.58333333333333 0.04793944921040 127.600 > 61 64 Te 0.84096554487726 0.58333333333333 0.04793944921040 127.600 > 61 65 Te 0.34096554487726 0.91666666666667 0.04793944921040 127.600 > 61 66 Te 0.84096554487726 0.91666666666667 0.04793944921040 127.600 > 61 67 Te 0.34096554487726 0.25000000000000 0.54793944921040 127.600 > 61 68 Te 0.84096554487726 0.25000000000000 0.54793944921040 127.600 > 61 69 Te 0.34096554487726 0.58333333333333 0.54793944921040 127.600 > 61 70 Te 0.84096554487726 0.58333333333333 0.54793944921040 127.600 > 61 71 Te 0.34096554487726 0.91666666666667 0.54793944921040 127.600 > 61 72 Te 0.84096554487726 0.91666666666667 0.54793944921040 127.600 > 61 73 Te 0.40903445512274 0.08333333333333 0.29793944921040 127.600 > 73 74 Te 0.90903445512274 0.08333333333333 0.29793944921040 127.600 > 73 75 Te 0.40903445512274 0.41666666666667 0.29793944921040 127.600 > 73 76 Te 0.90903445512274 0.41666666666667 0.29793944921040 127.600 > 73 77 Te 0.40903445512274 0.75000000000000 0.29793944921040 127.600 > 73 78 Te 0.90903445512274 0.75000000000000 0.29793944921040 127.600 > 73 79 Te 0.40903445512274 0.08333333333333 0.79793944921040 127.600 > 73 80 Te 0.90903445512274 0.08333333333333 0.79793944921040 127.600 > 73 81 Te 0.40903445512274 0.41666666666667 0.79793944921040 127.600 > 73 82 Te 0.90903445512274 0.41666666666667 0.79793944921040 127.600 > 73 83 Te 0.40903445512274 0.75000000000000 0.79793944921040 127.600 > 73 84 Te 0.90903445512274 0.75000000000000 0.79793944921040 127.600 > 73 85 Te 0.15903445512274 0.08333333333333 0.45206055078960 127.600 > 85 86 Te 0.65903445512274 0.08333333333333 0.45206055078960 127.600 > 85 87 Te 0.15903445512274 0.41666666666667 0.45206055078960 127.600 > 85 88 Te 0.65903445512274 0.41666666666667 0.45206055078960 127.600 > 85 89 Te 0.15903445512274 0.75000000000000 0.45206055078960 127.600 > 85 90 Te 0.65903445512274 0.75000000000000 0.45206055078960 127.600 > 85 91 Te 0.15903445512274 0.08333333333333 0.95206055078960 127.600 > 85 92 Te 0.65903445512274 0.08333333333333 0.95206055078960 127.600 > 85 93 Te 0.15903445512274 0.41666666666667 0.95206055078960 127.600 > 85 94 Te 0.65903445512274 0.41666666666667 0.95206055078960 127.600 > 85 95 Te 0.15903445512274 0.75000000000000 0.95206055078960 127.600 > 85 96 Te 0.65903445512274 0.75000000000000 0.95206055078960 127.600 > 85 97 Tl 0.49112514754528 0.08333333333333 0.08860821709012 204.383 > 97 98 Tl 0.99112514754528 0.08333333333333 0.08860821709012 204.383 > 97 99 Tl 0.49112514754528 0.41666666666667 0.08860821709012 204.383 > 97 100 Tl 0.99112514754528 0.41666666666667 0.08860821709012 204.383 > 97 101 Tl 0.49112514754528 0.75000000000000 0.08860821709012 204.383 > 97 102 Tl 0.99112514754528 0.75000000000000 0.08860821709012 204.383 > 97 103 Tl 0.49112514754528 0.08333333333333 0.58860821709012 204.383 > 97 104 Tl 0.99112514754528 0.08333333333333 0.58860821709012 204.383 > 97 105 Tl 0.49112514754528 0.41666666666667 0.58860821709012 204.383 > 97 106 Tl 0.99112514754528 0.41666666666667 0.58860821709012 204.383 > 97 107 Tl 0.49112514754528 0.75000000000000 0.58860821709012 204.383 > 97 108 Tl 0.99112514754528 0.75000000000000 0.58860821709012 204.383 > 97 109 Tl 0.25887485245472 0.25000000000000 0.33860821709012 204.383 > 109 110 Tl 0.75887485245472 0.25000000000000 0.33860821709012 204.383 > 109 111 Tl 0.25887485245472 0.58333333333333 0.33860821709012 204.383 > 109 112 Tl 0.75887485245472 0.58333333333333 0.33860821709012 204.383 > 109 113 Tl 0.25887485245472 0.91666666666667 0.33860821709012 204.383 > 109 114 Tl 0.75887485245472 0.91666666666667 0.33860821709012 204.383 > 109 115 Tl 0.25887485245472 0.25000000000000 0.83860821709012 204.383 > 109 116 Tl 0.75887485245472 0.25000000000000 0.83860821709012 204.383 > 109 117 Tl 0.25887485245472 0.58333333333333 0.83860821709012 204.383 > 109 118 Tl 0.75887485245472 0.58333333333333 0.83860821709012 204.383 > 109 119 Tl 0.25887485245472 0.91666666666667 0.83860821709012 204.383 > 109 120 Tl 0.75887485245472 0.91666666666667 0.83860821709012 204.383 > 109 121 Tl 0.24112514754528 0.08333333333333 0.16139178290988 204.383 > 121 122 Tl 0.74112514754528 0.08333333333333 0.16139178290988 204.383 > 121 123 Tl 0.24112514754528 0.41666666666667 0.16139178290988 204.383 > 121 124 Tl 0.74112514754528 0.41666666666667 0.16139178290988 204.383 > 121 125 Tl 0.24112514754528 0.75000000000000 0.16139178290988 204.383 > 121 126 Tl 0.74112514754528 0.75000000000000 0.16139178290988 204.383 > 121 127 Tl 0.24112514754528 0.08333333333333 0.66139178290988 204.383 > 121 128 Tl 0.74112514754528 0.08333333333333 0.66139178290988 204.383 > 121 129 Tl 0.24112514754528 0.41666666666667 0.66139178290988 204.383 > 121 130 Tl 0.74112514754528 0.41666666666667 0.66139178290988 204.383 > 121 131 Tl 0.24112514754528 0.75000000000000 0.66139178290988 204.383 > 121 132 Tl 0.74112514754528 0.75000000000000 0.66139178290988 204.383 > 121 133 Tl 0.00887485245472 0.25000000000000 0.41139178290988 204.383 > 133 134 Tl 0.50887485245472 0.25000000000000 0.41139178290988 204.383 > 133 135 Tl 0.00887485245472 0.58333333333333 0.41139178290988 204.383 > 133 136 Tl 0.50887485245472 0.58333333333333 0.41139178290988 204.383 > 133 137 Tl 0.00887485245472 0.91666666666667 0.41139178290988 204.383 > 133 138 Tl 0.50887485245472 0.91666666666667 0.41139178290988 204.383 > 133 139 Tl 0.00887485245472 0.25000000000000 0.91139178290988 204.383 > 133 140 Tl 0.50887485245472 0.25000000000000 0.91139178290988 204.383 > 133 141 Tl 0.00887485245472 0.58333333333333 0.91139178290988 204.383 > 133 142 Tl 0.50887485245472 0.58333333333333 0.91139178290988 204.383 > 133 143 Tl 0.00887485245472 0.91666666666667 0.91139178290988 204.383 > 133 144 Tl 0.50887485245472 0.91666666666667 0.91139178290988 204.383 > 133 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 22.9372621 0.0000000 0.0000000 0.0000000 28.3147619 0.0000000 0.0000000 0.0000000 19.8455706 -------------------------- Born effective charges -------------------------- 1 Ag 0.9859728 0.0000000 0.5581718 0.0000000 1.8733595 0.0000000 0.3439477 0.0000000 0.9962334 2 Ag 0.9859728 0.0000000 0.5581718 0.0000000 1.8733595 0.0000000 0.3439477 0.0000000 0.9962334 3 Ag 0.9859728 0.0000000 -0.5581718 0.0000000 1.8733595 0.0000000 -0.3439477 0.0000000 0.9962334 4 Ag 0.9859728 0.0000000 -0.5581718 0.0000000 1.8733595 0.0000000 -0.3439477 0.0000000 0.9962334 5 Te -3.8181141 0.0000000 0.1302645 0.0000000 -4.7581598 0.0000000 0.4102054 0.0000000 -3.0508978 6 Te -3.8181141 0.0000000 -0.1302645 0.0000000 -4.7581598 0.0000000 -0.4102054 0.0000000 -3.0508978 7 Te -3.8181141 0.0000000 0.1302645 0.0000000 -4.7581598 0.0000000 0.4102054 0.0000000 -3.0508978 8 Te -3.8181141 0.0000000 -0.1302645 0.0000000 -4.7581598 0.0000000 -0.4102054 0.0000000 -3.0508978 9 Tl 2.8321413 0.0000000 -0.0304447 0.0000000 2.8848003 0.0000000 0.1104968 0.0000000 2.0546644 10 Tl 2.8321413 0.0000000 0.0304447 0.0000000 2.8848003 0.0000000 -0.1104968 0.0000000 2.0546644 11 Tl 2.8321413 0.0000000 0.0304447 0.0000000 2.8848003 0.0000000 -0.1104968 0.0000000 2.0546644 12 Tl 2.8321413 0.0000000 -0.0304447 0.0000000 2.8848003 0.0000000 0.1104968 0.0000000 2.0546644 ---------------------------------------------------------------------------- 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[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (yzy) 0.00000000 (yzy) 0.00000000 (yyz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (zx) 0.00000000 (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 2026-01-07 21:04:22]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 21:04:22]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 8.478142979999999 0.000000000000000 0.000000000000000 b 0.000000000000000 4.847035740000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.780447110000000 Atomic positions (fractional): 1 Ag 0.16918448147646 0.25000000000000 0.58897754979562 107.868 2 Ag 0.83081551852354 0.75000000000000 0.41102245020438 107.868 3 Ag 0.33081551852354 0.75000000000000 0.08897754979562 107.868 4 Ag 0.66918448147646 0.25000000000000 0.91102245020438 107.868 5 Te 0.18193108975451 0.75000000000000 0.40412110157921 127.600 6 Te 0.68193108975451 0.75000000000000 0.09587889842079 127.600 7 Te 0.81806891024549 0.25000000000000 0.59587889842079 127.600 8 Te 0.31806891024549 0.25000000000000 0.90412110157921 127.600 9 Tl 0.98225029509057 0.25000000000000 0.17721643418023 204.383 10 Tl 0.51774970490943 0.75000000000000 0.67721643418024 204.383 11 Tl 0.48225029509057 0.25000000000000 0.32278356581976 204.383 12 Tl 0.01774970490943 0.75000000000000 0.82278356581976 204.383 -------------------------------- supercell --------------------------------- Lattice vectors: a 16.956285959999999 0.000000000000000 0.000000000000000 b 0.000000000000000 14.541107220000001 0.000000000000000 c 0.000000000000000 0.000000000000000 15.560894220000000 Atomic positions (fractional): 1 Ag 0.08459224073823 0.08333333333333 0.29448877489781 107.868 > 1 2 Ag 0.58459224073823 0.08333333333333 0.29448877489781 107.868 > 1 3 Ag 0.08459224073823 0.41666666666667 0.29448877489781 107.868 > 1 4 Ag 0.58459224073823 0.41666666666667 0.29448877489781 107.868 > 1 5 Ag 0.08459224073823 0.75000000000000 0.29448877489781 107.868 > 1 6 Ag 0.58459224073823 0.75000000000000 0.29448877489781 107.868 > 1 7 Ag 0.08459224073823 0.08333333333333 0.79448877489781 107.868 > 1 8 Ag 0.58459224073823 0.08333333333333 0.79448877489781 107.868 > 1 9 Ag 0.08459224073823 0.41666666666667 0.79448877489781 107.868 > 1 10 Ag 0.58459224073823 0.41666666666667 0.79448877489781 107.868 > 1 11 Ag 0.08459224073823 0.75000000000000 0.79448877489781 107.868 > 1 12 Ag 0.58459224073823 0.75000000000000 0.79448877489781 107.868 > 1 13 Ag 0.41540775926177 0.25000000000000 0.20551122510219 107.868 > 13 14 Ag 0.91540775926177 0.25000000000000 0.20551122510219 107.868 > 13 15 Ag 0.41540775926177 0.58333333333333 0.20551122510219 107.868 > 13 16 Ag 0.91540775926177 0.58333333333333 0.20551122510219 107.868 > 13 17 Ag 0.41540775926177 0.91666666666667 0.20551122510219 107.868 > 13 18 Ag 0.91540775926177 0.91666666666667 0.20551122510219 107.868 > 13 19 Ag 0.41540775926177 0.25000000000000 0.70551122510219 107.868 > 13 20 Ag 0.91540775926177 0.25000000000000 0.70551122510219 107.868 > 13 21 Ag 0.41540775926177 0.58333333333333 0.70551122510219 107.868 > 13 22 Ag 0.91540775926177 0.58333333333333 0.70551122510219 107.868 > 13 23 Ag 0.41540775926177 0.91666666666667 0.70551122510219 107.868 > 13 24 Ag 0.91540775926177 0.91666666666667 0.70551122510219 107.868 > 13 25 Ag 0.16540775926177 0.25000000000000 0.04448877489781 107.868 > 25 26 Ag 0.66540775926177 0.25000000000000 0.04448877489781 107.868 > 25 27 Ag 0.16540775926177 0.58333333333333 0.04448877489781 107.868 > 25 28 Ag 0.66540775926177 0.58333333333333 0.04448877489781 107.868 > 25 29 Ag 0.16540775926177 0.91666666666667 0.04448877489781 107.868 > 25 30 Ag 0.66540775926177 0.91666666666667 0.04448877489781 107.868 > 25 31 Ag 0.16540775926177 0.25000000000000 0.54448877489781 107.868 > 25 32 Ag 0.66540775926177 0.25000000000000 0.54448877489781 107.868 > 25 33 Ag 0.16540775926177 0.58333333333333 0.54448877489781 107.868 > 25 34 Ag 0.66540775926177 0.58333333333333 0.54448877489781 107.868 > 25 35 Ag 0.16540775926177 0.91666666666667 0.54448877489781 107.868 > 25 36 Ag 0.66540775926177 0.91666666666667 0.54448877489781 107.868 > 25 37 Ag 0.33459224073823 0.08333333333333 0.45551122510219 107.868 > 37 38 Ag 0.83459224073823 0.08333333333333 0.45551122510219 107.868 > 37 39 Ag 0.33459224073823 0.41666666666667 0.45551122510219 107.868 > 37 40 Ag 0.83459224073823 0.41666666666667 0.45551122510219 107.868 > 37 41 Ag 0.33459224073823 0.75000000000000 0.45551122510219 107.868 > 37 42 Ag 0.83459224073823 0.75000000000000 0.45551122510219 107.868 > 37 43 Ag 0.33459224073823 0.08333333333333 0.95551122510219 107.868 > 37 44 Ag 0.83459224073823 0.08333333333333 0.95551122510219 107.868 > 37 45 Ag 0.33459224073823 0.41666666666667 0.95551122510219 107.868 > 37 46 Ag 0.83459224073823 0.41666666666667 0.95551122510219 107.868 > 37 47 Ag 0.33459224073823 0.75000000000000 0.95551122510219 107.868 > 37 48 Ag 0.83459224073823 0.75000000000000 0.95551122510219 107.868 > 37 49 Te 0.09096554487726 0.25000000000000 0.20206055078960 127.600 > 49 50 Te 0.59096554487726 0.25000000000000 0.20206055078960 127.600 > 49 51 Te 0.09096554487726 0.58333333333333 0.20206055078960 127.600 > 49 52 Te 0.59096554487726 0.58333333333333 0.20206055078960 127.600 > 49 53 Te 0.09096554487726 0.91666666666667 0.20206055078960 127.600 > 49 54 Te 0.59096554487726 0.91666666666667 0.20206055078960 127.600 > 49 55 Te 0.09096554487726 0.25000000000000 0.70206055078960 127.600 > 49 56 Te 0.59096554487726 0.25000000000000 0.70206055078960 127.600 > 49 57 Te 0.09096554487726 0.58333333333333 0.70206055078960 127.600 > 49 58 Te 0.59096554487726 0.58333333333333 0.70206055078960 127.600 > 49 59 Te 0.09096554487726 0.91666666666667 0.70206055078960 127.600 > 49 60 Te 0.59096554487726 0.91666666666667 0.70206055078960 127.600 > 49 61 Te 0.34096554487726 0.25000000000000 0.04793944921040 127.600 > 61 62 Te 0.84096554487726 0.25000000000000 0.04793944921040 127.600 > 61 63 Te 0.34096554487726 0.58333333333333 0.04793944921040 127.600 > 61 64 Te 0.84096554487726 0.58333333333333 0.04793944921040 127.600 > 61 65 Te 0.34096554487726 0.91666666666667 0.04793944921040 127.600 > 61 66 Te 0.84096554487726 0.91666666666667 0.04793944921040 127.600 > 61 67 Te 0.34096554487726 0.25000000000000 0.54793944921040 127.600 > 61 68 Te 0.84096554487726 0.25000000000000 0.54793944921040 127.600 > 61 69 Te 0.34096554487726 0.58333333333333 0.54793944921040 127.600 > 61 70 Te 0.84096554487726 0.58333333333333 0.54793944921040 127.600 > 61 71 Te 0.34096554487726 0.91666666666667 0.54793944921040 127.600 > 61 72 Te 0.84096554487726 0.91666666666667 0.54793944921040 127.600 > 61 73 Te 0.40903445512274 0.08333333333333 0.29793944921040 127.600 > 73 74 Te 0.90903445512274 0.08333333333333 0.29793944921040 127.600 > 73 75 Te 0.40903445512274 0.41666666666667 0.29793944921040 127.600 > 73 76 Te 0.90903445512274 0.41666666666667 0.29793944921040 127.600 > 73 77 Te 0.40903445512274 0.75000000000000 0.29793944921040 127.600 > 73 78 Te 0.90903445512274 0.75000000000000 0.29793944921040 127.600 > 73 79 Te 0.40903445512274 0.08333333333333 0.79793944921040 127.600 > 73 80 Te 0.90903445512274 0.08333333333333 0.79793944921040 127.600 > 73 81 Te 0.40903445512274 0.41666666666667 0.79793944921040 127.600 > 73 82 Te 0.90903445512274 0.41666666666667 0.79793944921040 127.600 > 73 83 Te 0.40903445512274 0.75000000000000 0.79793944921040 127.600 > 73 84 Te 0.90903445512274 0.75000000000000 0.79793944921040 127.600 > 73 85 Te 0.15903445512274 0.08333333333333 0.45206055078960 127.600 > 85 86 Te 0.65903445512274 0.08333333333333 0.45206055078960 127.600 > 85 87 Te 0.15903445512274 0.41666666666667 0.45206055078960 127.600 > 85 88 Te 0.65903445512274 0.41666666666667 0.45206055078960 127.600 > 85 89 Te 0.15903445512274 0.75000000000000 0.45206055078960 127.600 > 85 90 Te 0.65903445512274 0.75000000000000 0.45206055078960 127.600 > 85 91 Te 0.15903445512274 0.08333333333333 0.95206055078960 127.600 > 85 92 Te 0.65903445512274 0.08333333333333 0.95206055078960 127.600 > 85 93 Te 0.15903445512274 0.41666666666667 0.95206055078960 127.600 > 85 94 Te 0.65903445512274 0.41666666666667 0.95206055078960 127.600 > 85 95 Te 0.15903445512274 0.75000000000000 0.95206055078960 127.600 > 85 96 Te 0.65903445512274 0.75000000000000 0.95206055078960 127.600 > 85 97 Tl 0.49112514754528 0.08333333333333 0.08860821709012 204.383 > 97 98 Tl 0.99112514754528 0.08333333333333 0.08860821709012 204.383 > 97 99 Tl 0.49112514754528 0.41666666666667 0.08860821709012 204.383 > 97 100 Tl 0.99112514754528 0.41666666666667 0.08860821709012 204.383 > 97 101 Tl 0.49112514754528 0.75000000000000 0.08860821709012 204.383 > 97 102 Tl 0.99112514754528 0.75000000000000 0.08860821709012 204.383 > 97 103 Tl 0.49112514754528 0.08333333333333 0.58860821709012 204.383 > 97 104 Tl 0.99112514754528 0.08333333333333 0.58860821709012 204.383 > 97 105 Tl 0.49112514754528 0.41666666666667 0.58860821709012 204.383 > 97 106 Tl 0.99112514754528 0.41666666666667 0.58860821709012 204.383 > 97 107 Tl 0.49112514754528 0.75000000000000 0.58860821709012 204.383 > 97 108 Tl 0.99112514754528 0.75000000000000 0.58860821709012 204.383 > 97 109 Tl 0.25887485245472 0.25000000000000 0.33860821709012 204.383 > 109 110 Tl 0.75887485245472 0.25000000000000 0.33860821709012 204.383 > 109 111 Tl 0.25887485245472 0.58333333333333 0.33860821709012 204.383 > 109 112 Tl 0.75887485245472 0.58333333333333 0.33860821709012 204.383 > 109 113 Tl 0.25887485245472 0.91666666666667 0.33860821709012 204.383 > 109 114 Tl 0.75887485245472 0.91666666666667 0.33860821709012 204.383 > 109 115 Tl 0.25887485245472 0.25000000000000 0.83860821709012 204.383 > 109 116 Tl 0.75887485245472 0.25000000000000 0.83860821709012 204.383 > 109 117 Tl 0.25887485245472 0.58333333333333 0.83860821709012 204.383 > 109 118 Tl 0.75887485245472 0.58333333333333 0.83860821709012 204.383 > 109 119 Tl 0.25887485245472 0.91666666666667 0.83860821709012 204.383 > 109 120 Tl 0.75887485245472 0.91666666666667 0.83860821709012 204.383 > 109 121 Tl 0.24112514754528 0.08333333333333 0.16139178290988 204.383 > 121 122 Tl 0.74112514754528 0.08333333333333 0.16139178290988 204.383 > 121 123 Tl 0.24112514754528 0.41666666666667 0.16139178290988 204.383 > 121 124 Tl 0.74112514754528 0.41666666666667 0.16139178290988 204.383 > 121 125 Tl 0.24112514754528 0.75000000000000 0.16139178290988 204.383 > 121 126 Tl 0.74112514754528 0.75000000000000 0.16139178290988 204.383 > 121 127 Tl 0.24112514754528 0.08333333333333 0.66139178290988 204.383 > 121 128 Tl 0.74112514754528 0.08333333333333 0.66139178290988 204.383 > 121 129 Tl 0.24112514754528 0.41666666666667 0.66139178290988 204.383 > 121 130 Tl 0.74112514754528 0.41666666666667 0.66139178290988 204.383 > 121 131 Tl 0.24112514754528 0.75000000000000 0.66139178290988 204.383 > 121 132 Tl 0.74112514754528 0.75000000000000 0.66139178290988 204.383 > 121 133 Tl 0.00887485245472 0.25000000000000 0.41139178290988 204.383 > 133 134 Tl 0.50887485245472 0.25000000000000 0.41139178290988 204.383 > 133 135 Tl 0.00887485245472 0.58333333333333 0.41139178290988 204.383 > 133 136 Tl 0.50887485245472 0.58333333333333 0.41139178290988 204.383 > 133 137 Tl 0.00887485245472 0.91666666666667 0.41139178290988 204.383 > 133 138 Tl 0.50887485245472 0.91666666666667 0.41139178290988 204.383 > 133 139 Tl 0.00887485245472 0.25000000000000 0.91139178290988 204.383 > 133 140 Tl 0.50887485245472 0.25000000000000 0.91139178290988 204.383 > 133 141 Tl 0.00887485245472 0.58333333333333 0.91139178290988 204.383 > 133 142 Tl 0.50887485245472 0.58333333333333 0.91139178290988 204.383 > 133 143 Tl 0.00887485245472 0.91666666666667 0.91139178290988 204.383 > 133 144 Tl 0.50887485245472 0.91666666666667 0.91139178290988 204.383 > 133 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 22.9372621 0.0000000 0.0000000 0.0000000 28.3147619 0.0000000 0.0000000 0.0000000 19.8455706 -------------------------- Born effective charges -------------------------- 1 Ag 0.9859728 0.0000000 0.5581718 0.0000000 1.8733595 0.0000000 0.3439477 0.0000000 0.9962334 2 Ag 0.9859728 0.0000000 0.5581718 0.0000000 1.8733595 0.0000000 0.3439477 0.0000000 0.9962334 3 Ag 0.9859728 0.0000000 -0.5581718 0.0000000 1.8733595 0.0000000 -0.3439477 0.0000000 0.9962334 4 Ag 0.9859728 0.0000000 -0.5581718 0.0000000 1.8733595 0.0000000 -0.3439477 0.0000000 0.9962334 5 Te -3.8181141 0.0000000 0.1302645 0.0000000 -4.7581598 0.0000000 0.4102054 0.0000000 -3.0508978 6 Te -3.8181141 0.0000000 -0.1302645 0.0000000 -4.7581598 0.0000000 -0.4102054 0.0000000 -3.0508978 7 Te -3.8181141 0.0000000 0.1302645 0.0000000 -4.7581598 0.0000000 0.4102054 0.0000000 -3.0508978 8 Te -3.8181141 0.0000000 -0.1302645 0.0000000 -4.7581598 0.0000000 -0.4102054 0.0000000 -3.0508978 9 Tl 2.8321413 0.0000000 -0.0304447 0.0000000 2.8848003 0.0000000 0.1104968 0.0000000 2.0546644 10 Tl 2.8321413 0.0000000 0.0304447 0.0000000 2.8848003 0.0000000 -0.1104968 0.0000000 2.0546644 11 Tl 2.8321413 0.0000000 0.0304447 0.0000000 2.8848003 0.0000000 -0.1104968 0.0000000 2.0546644 12 Tl 2.8321413 0.0000000 -0.0304447 0.0000000 2.8848003 0.0000000 0.1104968 0.0000000 2.0546644 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (yzy) 0.00000000 (yzy) 0.00000000 (yyz) Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 6 10 6 ] 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: 0.61, Number of G-points: 295, Lambda: 0.31 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/96) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 96 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 0.729 ( 0.000 0.000 0.000) 0.000 0.746 ( 0.000 0.000 0.000) 0.000 0.863 ( 0.000 0.000 0.000) 0.000 0.899 ( 0.000 0.000 0.000) 0.000 0.997 ( 0.000 0.000 0.000) 0.000 1.105 ( 0.000 0.000 0.000) 0.000 1.154 ( 0.000 0.000 0.000) 0.000 1.166 ( 0.000 0.000 0.000) 0.000 1.264 ( 0.000 0.000 0.000) 0.000 1.300 ( 0.000 0.000 0.000) 0.000 1.309 ( 0.000 0.000 0.000) 0.000 1.372 ( 0.000 0.000 0.000) 0.000 1.375 ( 0.000 0.000 0.000) 0.000 1.399 ( 0.000 0.000 0.000) 0.000 1.461 ( 0.000 0.000 0.000) 0.000 1.472 ( 0.000 0.000 0.000) 0.000 1.560 ( 0.000 0.000 0.000) 0.000 1.584 ( 0.000 0.000 0.000) 0.000 1.860 ( 0.000 0.000 0.000) 0.000 1.966 ( 0.000 0.000 0.000) 0.000 2.402 ( 0.000 0.000 0.000) 0.000 2.464 ( 0.000 0.000 0.000) 0.000 2.726 ( 0.000 0.000 0.000) 0.000 2.776 ( 0.000 0.000 0.000) 0.000 2.851 ( 0.000 0.000 0.000) 0.000 3.406 ( 0.000 0.000 0.000) 0.000 3.763 ( 0.000 0.000 0.000) 0.000 3.874 ( 0.000 0.000 0.000) 0.000 3.950 ( 0.000 0.000 0.000) 0.000 3.959 ( 0.000 0.000 0.000) 0.000 3.972 ( 0.000 0.000 0.000) 0.000 4.028 ( 0.000 0.000 0.000) 0.000 4.279 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/96) ======================= q-point: ( 0.17 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.240 ( 11.936 0.000 0.000) 11.936 0.254 ( 12.154 0.000 0.000) 12.154 0.452 ( 22.823 0.000 0.000) 22.823 0.714 ( -1.310 0.000 0.000) 1.310 0.728 ( -1.699 0.000 0.000) 1.699 0.859 ( -3.546 0.000 0.000) 3.546 0.907 ( 4.109 0.000 0.000) 4.109 0.973 ( -3.279 0.000 0.000) 3.279 1.109 ( 0.535 0.000 0.000) 0.535 1.157 ( -0.624 0.000 0.000) 0.624 1.175 ( 1.699 0.000 0.000) 1.699 1.273 ( 0.879 0.000 0.000) 0.879 1.286 ( -2.197 0.000 0.000) 2.197 1.289 ( -0.635 0.000 0.000) 0.635 1.348 ( -2.415 0.000 0.000) 2.415 1.380 ( -1.190 0.000 0.000) 1.190 1.453 ( -0.725 0.000 0.000) 0.725 1.484 ( 1.241 0.000 0.000) 1.241 1.552 ( 2.393 0.000 0.000) 2.393 1.566 ( 0.422 0.000 0.000) 0.422 1.595 ( 0.914 0.000 0.000) 0.914 1.900 ( -6.839 0.000 0.000) 6.839 2.236 ( -3.728 0.000 0.000) 3.728 2.398 ( -5.867 0.000 0.000) 5.867 2.476 ( 5.481 0.000 0.000) 5.481 2.786 ( 0.695 0.000 0.000) 0.695 2.834 ( -1.740 0.000 0.000) 1.740 2.890 ( -1.481 0.000 0.000) 1.481 3.429 ( 2.272 0.000 0.000) 2.272 3.730 ( -2.917 0.000 0.000) 2.917 3.896 ( 1.785 0.000 0.000) 1.785 3.950 ( 0.042 0.000 0.000) 0.042 3.972 ( -0.010 0.000 0.000) 0.010 4.040 ( -1.291 0.000 0.000) 1.291 4.052 ( 2.260 0.000 0.000) 2.260 4.268 ( -1.208 0.000 0.000) 1.208 ======================= Grid point 2 (3/96) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.465 ( 9.072 0.000 0.000) 9.072 0.465 ( 10.869 0.000 0.000) 10.869 0.684 ( -2.866 0.000 0.000) 2.866 0.691 ( -0.514 0.000 0.000) 0.514 0.774 ( -4.850 0.000 0.000) 4.850 0.858 ( -6.722 0.000 0.000) 6.722 0.886 ( 19.242 0.000 0.000) 19.242 1.006 ( 5.630 0.000 0.000) 5.630 1.125 ( 0.797 0.000 0.000) 0.797 1.161 ( 1.922 0.000 0.000) 1.922 1.188 ( -1.468 0.000 0.000) 1.468 1.237 ( -2.123 0.000 0.000) 2.123 1.273 ( -1.362 0.000 0.000) 1.362 1.292 ( 0.814 0.000 0.000) 0.814 1.304 ( -1.216 0.000 0.000) 1.216 1.375 ( 1.005 0.000 0.000) 1.005 1.434 ( -1.319 0.000 0.000) 1.319 1.516 ( 1.854 0.000 0.000) 1.854 1.569 ( -0.362 0.000 0.000) 0.362 1.593 ( 1.628 0.000 0.000) 1.628 1.611 ( 0.524 0.000 0.000) 0.524 1.695 ( -13.842 0.000 0.000) 13.842 2.182 ( -1.344 0.000 0.000) 1.344 2.275 ( -5.800 0.000 0.000) 5.800 2.588 ( 5.682 0.000 0.000) 5.682 2.779 ( -3.340 0.000 0.000) 3.340 2.802 ( 0.508 0.000 0.000) 0.508 2.854 ( -1.903 0.000 0.000) 1.903 3.491 ( 3.883 0.000 0.000) 3.883 3.660 ( -4.066 0.000 0.000) 4.066 3.932 ( 1.641 0.000 0.000) 1.641 3.956 ( 0.626 0.000 0.000) 0.626 3.970 ( -0.316 0.000 0.000) 0.316 4.008 ( -1.781 0.000 0.000) 1.781 4.109 ( 3.323 0.000 0.000) 3.323 4.232 ( -2.407 0.000 0.000) 2.407 ======================= Grid point 3 (4/96) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.606 ( -5.349 0.000 0.000) 5.349 0.606 ( 5.349 0.000 0.000) 5.349 0.659 ( -8.208 0.000 0.000) 8.208 0.659 ( 8.208 0.000 0.000) 8.208 0.719 ( -4.244 0.000 0.000) 4.244 0.719 ( 4.244 0.000 0.000) 4.244 1.113 ( -2.914 0.000 0.000) 2.914 1.113 ( 2.914 0.000 0.000) 2.914 1.115 ( -5.117 0.000 0.000) 5.117 1.115 ( 5.117 0.000 0.000) 5.117 1.228 ( -0.941 0.000 0.000) 0.941 1.228 ( 0.941 0.000 0.000) 0.941 1.300 ( -0.012 0.000 0.000) 0.012 1.300 ( 0.012 0.000 0.000) 0.012 1.361 ( -13.979 0.000 0.000) 13.979 1.361 ( 13.979 0.000 0.000) 13.979 1.416 ( -4.805 0.000 0.000) 4.805 1.416 ( 4.805 0.000 0.000) 4.805 1.550 ( -1.446 0.000 0.000) 1.446 1.550 ( 1.446 0.000 0.000) 1.446 1.613 ( -0.422 0.000 0.000) 0.422 1.613 ( 0.422 0.000 0.000) 0.422 2.192 ( -2.394 0.000 0.000) 2.394 2.192 ( 2.394 0.000 0.000) 2.394 2.694 ( -4.984 0.000 0.000) 4.984 2.694 ( 4.984 0.000 0.000) 4.984 2.821 ( -1.341 0.000 0.000) 1.341 2.821 ( 1.341 0.000 0.000) 1.341 3.575 ( -4.452 0.000 0.000) 4.452 3.575 ( 4.452 0.000 0.000) 4.452 3.958 ( -0.961 0.000 0.000) 0.961 3.958 ( 0.961 0.000 0.000) 0.961 3.976 ( -1.394 0.000 0.000) 1.394 3.976 ( 1.394 0.000 0.000) 1.394 4.175 ( -3.257 0.000 0.000) 3.257 4.175 ( 3.257 0.000 0.000) 3.257 ======================= Grid point 7 (5/96) ======================= q-point: ( 0.00 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.233 ( 0.000 11.461 0.000) 11.461 0.297 ( 0.000 14.031 0.000) 14.031 0.519 ( 0.000 24.516 0.000) 24.516 0.689 ( 0.000 -0.837 0.000) 0.837 0.820 ( 0.000 4.383 0.000) 4.383 0.904 ( 0.000 0.586 0.000) 0.586 0.966 ( 0.000 7.092 0.000) 7.092 1.048 ( 0.000 5.561 0.000) 5.561 1.090 ( 0.000 -1.227 0.000) 1.227 1.163 ( 0.000 -0.435 0.000) 0.435 1.176 ( 0.000 1.117 0.000) 1.117 1.217 ( 0.000 -3.241 0.000) 3.241 1.233 ( 0.000 -6.192 0.000) 6.192 1.288 ( 0.000 -1.091 0.000) 1.091 1.356 ( 0.000 -3.001 0.000) 3.001 1.378 ( 0.000 0.257 0.000) 0.257 1.418 ( 0.000 3.685 0.000) 3.685 1.447 ( 0.000 -1.240 0.000) 1.240 1.550 ( 0.000 -0.727 0.000) 0.727 1.615 ( 0.000 1.818 0.000) 1.818 1.861 ( 0.000 4.504 0.000) 4.504 1.903 ( 0.000 3.714 0.000) 3.714 2.001 ( 0.000 3.563 0.000) 3.563 2.419 ( 0.000 1.784 0.000) 1.784 2.470 ( 0.000 0.714 0.000) 0.714 2.747 ( 0.000 2.164 0.000) 2.164 2.787 ( 0.000 0.439 0.000) 0.439 2.860 ( 0.000 1.376 0.000) 1.376 3.775 ( 0.000 0.958 0.000) 0.958 3.785 ( 0.000 -8.580 0.000) 8.580 3.821 ( 0.000 -4.508 0.000) 4.508 3.922 ( 0.000 -0.536 0.000) 0.536 3.964 ( 0.000 1.318 0.000) 1.318 4.060 ( 0.000 2.427 0.000) 2.427 4.140 ( 0.000 7.893 0.000) 7.893 4.284 ( 0.000 0.506 0.000) 0.506 ======================= Grid point 8 (6/96) ======================= q-point: ( 0.17 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.247 ( 6.721 7.059 0.000) 9.747 0.368 ( 6.435 10.154 0.000) 12.021 0.686 ( -0.225 -0.031 0.000) 0.227 0.717 ( 15.014 17.529 0.000) 23.080 0.799 ( -1.999 4.329 0.000) 4.769 0.854 ( -3.307 0.758 0.000) 3.393 0.993 ( -5.072 2.234 0.000) 5.542 1.023 ( 3.244 8.013 0.000) 8.645 1.081 ( -3.008 -1.998 0.000) 3.611 1.088 ( -0.350 -1.961 0.000) 1.992 1.185 ( 0.788 0.045 0.000) 0.789 1.226 ( 0.543 -3.238 0.000) 3.283 1.234 ( 0.134 -4.469 0.000) 4.471 1.276 ( -1.686 -0.665 0.000) 1.812 1.334 ( 1.508 0.009 0.000) 1.508 1.346 ( -2.974 0.409 0.000) 3.002 1.431 ( -1.317 -1.868 0.000) 2.286 1.525 ( 4.811 0.258 0.000) 4.818 1.556 ( 0.428 -0.632 0.000) 0.763 1.626 ( 0.793 1.774 0.000) 1.943 1.733 ( -3.922 10.093 0.000) 10.828 1.947 ( -5.614 4.544 0.000) 7.223 2.126 ( 8.057 -4.541 0.000) 9.249 2.417 ( -4.837 1.743 0.000) 5.142 2.434 ( 2.706 -0.113 0.000) 2.708 2.779 ( 2.234 -0.499 0.000) 2.289 2.782 ( -0.877 -1.074 0.000) 1.387 2.842 ( -1.484 1.656 0.000) 2.224 3.719 ( -6.544 6.274 0.000) 9.066 3.745 ( -2.376 1.073 0.000) 2.607 3.831 ( 0.477 -4.654 0.000) 4.678 3.837 ( -1.790 -4.766 0.000) 5.091 3.984 ( 1.883 2.094 0.000) 2.816 4.078 ( 1.865 2.228 0.000) 2.906 4.154 ( -0.376 5.937 0.000) 5.948 4.275 ( -1.013 0.728 0.000) 1.248 ======================= Grid point 9 (7/96) ======================= q-point: ( 0.33 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.444 ( 10.580 0.376 0.000) 10.586 0.518 ( 8.197 5.102 0.000) 9.655 0.684 ( 0.062 1.636 0.000) 1.637 0.745 ( -3.332 3.548 0.000) 4.867 0.784 ( -3.696 1.028 0.000) 3.836 0.860 ( -7.599 1.531 0.000) 7.751 1.006 ( 11.523 9.061 0.000) 14.659 1.030 ( 0.183 -2.304 0.000) 2.311 1.073 ( -1.284 -3.987 0.000) 4.189 1.149 ( 7.588 3.489 0.000) 8.352 1.191 ( -0.440 -0.560 0.000) 0.712 1.229 ( 0.691 -0.725 0.000) 1.002 1.245 ( 0.949 -2.016 0.000) 2.228 1.260 ( 0.328 -1.763 0.000) 1.793 1.273 ( -4.060 0.298 0.000) 4.070 1.378 ( 2.260 0.519 0.000) 2.319 1.410 ( -0.733 -1.767 0.000) 1.913 1.556 ( -1.093 -0.692 0.000) 1.294 1.592 ( 2.275 0.209 0.000) 2.285 1.633 ( -0.354 1.314 0.000) 1.361 1.678 ( -1.923 9.649 0.000) 9.839 1.787 ( -9.663 7.876 0.000) 12.467 2.197 ( 1.336 1.532 0.000) 2.033 2.312 ( -5.108 3.349 0.000) 6.108 2.529 ( 5.941 -4.293 0.000) 7.330 2.736 ( -3.786 -3.746 0.000) 5.326 2.808 ( 0.654 -0.935 0.000) 1.141 2.819 ( -0.638 1.940 0.000) 2.042 3.637 ( -1.366 8.780 0.000) 8.886 3.694 ( -2.686 2.645 0.000) 3.770 3.829 ( 0.128 -7.570 0.000) 7.571 3.835 ( -0.006 -5.662 0.000) 5.662 4.029 ( 2.512 3.490 0.000) 4.300 4.126 ( -2.112 5.611 0.000) 5.995 4.129 ( 3.059 1.824 0.000) 3.561 4.243 ( -2.190 1.134 0.000) 2.466 ======================= Grid point 10 (8/96) ======================= q-point: (-0.50 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.608 ( -4.592 1.282 0.000) 4.767 0.608 ( 4.592 1.282 0.000) 4.767 0.708 ( -6.554 3.260 0.000) 7.320 0.708 ( 6.554 3.260 0.000) 7.320 0.722 ( -2.027 1.537 0.000) 2.544 0.722 ( 2.027 1.537 0.000) 2.544 1.042 ( -1.476 -4.606 0.000) 4.837 1.042 ( 1.476 -4.606 0.000) 4.837 1.153 ( -4.258 1.354 0.000) 4.468 1.153 ( 4.258 1.354 0.000) 4.468 1.211 ( -1.249 -0.135 0.000) 1.257 1.211 ( 1.249 -0.135 0.000) 1.257 1.261 ( -0.302 -2.848 0.000) 2.864 1.261 ( 0.302 -2.848 0.000) 2.864 1.383 ( -4.983 1.437 0.000) 5.186 1.383 ( 4.983 1.437 0.000) 5.186 1.440 ( -8.565 2.700 0.000) 8.980 1.440 ( 8.565 2.700 0.000) 8.980 1.617 ( -0.575 0.150 0.000) 0.594 1.617 ( 0.575 0.150 0.000) 0.594 1.668 ( -1.554 9.169 0.000) 9.300 1.668 ( 1.554 9.169 0.000) 9.300 2.233 ( -2.807 3.705 0.000) 4.649 2.233 ( 2.807 3.705 0.000) 4.649 2.643 ( -5.440 -4.641 0.000) 7.151 2.643 ( 5.440 -4.641 0.000) 7.151 2.813 ( -0.125 0.559 0.000) 0.573 2.813 ( 0.125 0.559 0.000) 0.573 3.647 ( -1.836 5.364 0.000) 5.670 3.647 ( 1.836 5.364 0.000) 5.670 3.833 ( -0.186 -6.802 0.000) 6.805 3.833 ( 0.186 -6.802 0.000) 6.805 4.079 ( -2.541 4.727 0.000) 5.367 4.079 ( 2.541 4.727 0.000) 5.367 4.191 ( -3.059 1.479 0.000) 3.398 4.191 ( 3.059 1.479 0.000) 3.398 ======================= Grid point 14 (9/96) ======================= q-point: ( 0.00 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.458 ( 0.000 10.024 0.000) 10.024 0.572 ( 0.000 12.494 0.000) 12.494 0.711 ( 0.000 2.862 0.000) 2.862 0.919 ( 0.000 5.320 0.000) 5.320 0.921 ( 0.000 1.477 0.000) 1.477 0.977 ( 0.000 16.259 0.000) 16.259 1.051 ( 0.000 0.478 0.000) 0.478 1.058 ( 0.000 -1.854 0.000) 1.854 1.090 ( 0.000 -7.105 0.000) 7.105 1.154 ( 0.000 1.701 0.000) 1.701 1.161 ( 0.000 -2.845 0.000) 2.845 1.165 ( 0.000 2.367 0.000) 2.367 1.220 ( 0.000 5.859 0.000) 5.859 1.262 ( 0.000 -0.841 0.000) 0.841 1.317 ( 0.000 -0.336 0.000) 0.336 1.385 ( 0.000 0.364 0.000) 0.364 1.397 ( 0.000 -3.793 0.000) 3.793 1.510 ( 0.000 4.952 0.000) 4.952 1.555 ( 0.000 1.330 0.000) 1.330 1.623 ( 0.000 -1.383 0.000) 1.383 1.954 ( 0.000 4.347 0.000) 4.347 1.999 ( 0.000 5.551 0.000) 5.551 2.116 ( 0.000 7.329 0.000) 7.329 2.481 ( 0.000 4.227 0.000) 4.227 2.502 ( 0.000 2.610 0.000) 2.610 2.776 ( 0.000 -1.366 0.000) 1.366 2.825 ( 0.000 5.466 0.000) 5.466 2.921 ( 0.000 4.215 0.000) 4.215 3.616 ( 0.000 -7.718 0.000) 7.718 3.707 ( 0.000 -6.267 0.000) 6.267 3.790 ( 0.000 0.214 0.000) 0.214 3.897 ( 0.000 -2.014 0.000) 2.014 4.004 ( 0.000 2.450 0.000) 2.450 4.112 ( 0.000 2.443 0.000) 2.443 4.284 ( 0.000 5.924 0.000) 5.924 4.302 ( 0.000 1.220 0.000) 1.220 ======================= Grid point 15 (10/96) ======================= q-point: ( 0.17 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.456 ( 1.009 10.610 0.000) 10.658 0.596 ( 2.351 11.119 0.000) 11.365 0.724 ( 1.163 3.568 0.000) 3.753 0.879 ( -3.163 1.716 0.000) 3.599 0.895 ( -2.358 4.814 0.000) 5.361 0.999 ( -1.082 3.816 0.000) 3.966 1.032 ( -1.778 -3.438 0.000) 3.871 1.074 ( 0.197 0.696 0.000) 0.724 1.110 ( -3.067 6.943 0.000) 7.590 1.121 ( 1.810 -4.621 0.000) 4.963 1.137 ( 1.161 6.608 0.000) 6.709 1.165 ( 0.568 -3.095 0.000) 3.147 1.227 ( 1.461 3.664 0.000) 3.945 1.267 ( 0.472 0.780 0.000) 0.912 1.348 ( 2.505 1.541 0.000) 2.942 1.361 ( -1.834 -0.527 0.000) 1.908 1.375 ( -1.914 -2.302 0.000) 2.994 1.544 ( 2.507 1.967 0.000) 3.187 1.559 ( 0.163 1.024 0.000) 1.037 1.635 ( 0.885 -1.228 0.000) 1.514 1.907 ( -2.043 7.594 0.000) 7.864 2.083 ( -3.357 8.366 0.000) 9.014 2.107 ( 7.158 1.580 0.000) 7.330 2.469 ( -3.116 3.309 0.000) 4.545 2.472 ( -0.559 3.461 0.000) 3.506 2.742 ( -3.382 -2.348 0.000) 4.117 2.832 ( 0.655 4.946 0.000) 4.990 2.910 ( -1.040 4.468 0.000) 4.587 3.628 ( 1.192 -7.430 0.000) 7.525 3.699 ( -0.584 -6.075 0.000) 6.103 3.782 ( -0.889 0.205 0.000) 0.912 3.849 ( -4.040 0.211 0.000) 4.045 4.032 ( 2.593 2.546 0.000) 3.634 4.129 ( 1.732 2.464 0.000) 3.012 4.264 ( -1.686 4.106 0.000) 4.439 4.303 ( -0.375 2.419 0.000) 2.448 ======================= Grid point 16 (11/96) ======================= q-point: ( 0.33 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.532 ( 6.488 7.331 0.000) 9.790 0.660 ( 3.866 7.854 0.000) 8.754 0.750 ( 1.304 4.542 0.000) 4.725 0.823 ( -2.427 2.529 0.000) 3.505 0.831 ( -3.976 4.828 0.000) 6.255 0.911 ( -5.875 2.843 0.000) 6.527 0.996 ( -1.742 -3.137 0.000) 3.588 1.017 ( -3.655 2.539 0.000) 4.450 1.093 ( 0.723 -2.470 0.000) 2.573 1.132 ( -0.615 -4.654 0.000) 4.695 1.185 ( 0.936 -2.257 0.000) 2.444 1.191 ( 0.986 0.554 0.000) 1.131 1.252 ( 1.183 4.090 0.000) 4.258 1.322 ( -2.284 2.785 0.000) 3.602 1.353 ( 7.928 7.636 0.000) 11.008 1.358 ( 1.053 -3.507 0.000) 3.661 1.392 ( 1.657 1.000 0.000) 1.936 1.552 ( -1.105 0.351 0.000) 1.159 1.585 ( 1.529 -0.420 0.000) 1.586 1.642 ( -0.468 -0.642 0.000) 0.795 1.879 ( -0.723 10.171 0.000) 10.196 1.989 ( -5.692 11.204 0.000) 12.567 2.236 ( 5.467 1.711 0.000) 5.729 2.396 ( -3.884 4.422 0.000) 5.886 2.479 ( 1.764 0.141 0.000) 1.770 2.652 ( -5.375 -3.823 0.000) 6.596 2.847 ( 0.815 4.340 0.000) 4.416 2.887 ( -1.200 4.548 0.000) 4.704 3.659 ( 1.758 -7.047 0.000) 7.263 3.691 ( -0.195 -5.952 0.000) 5.955 3.758 ( -1.411 0.663 0.000) 1.559 3.773 ( -3.177 2.315 0.000) 3.931 4.093 ( 3.448 2.865 0.000) 4.483 4.176 ( 2.813 2.450 0.000) 3.731 4.221 ( -2.692 3.527 0.000) 4.437 4.280 ( -1.889 2.457 0.000) 3.100 ======================= Grid point 17 (12/96) ======================= q-point: (-0.50 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.670 ( -5.800 4.536 0.000) 7.363 0.670 ( 5.800 4.536 0.000) 7.363 0.771 ( -2.874 4.270 0.000) 5.147 0.771 ( 2.874 4.270 0.000) 5.147 0.812 ( -3.162 5.359 0.000) 6.223 0.812 ( 3.162 5.359 0.000) 6.223 0.977 ( -0.273 -1.010 0.000) 1.046 0.977 ( 0.273 -1.010 0.000) 1.046 1.112 ( -1.140 -3.981 0.000) 4.141 1.112 ( 1.140 -3.981 0.000) 4.141 1.194 ( -0.191 -1.975 0.000) 1.984 1.194 ( 0.191 -1.975 0.000) 1.984 1.281 ( -1.748 3.793 0.000) 4.176 1.281 ( 1.748 3.793 0.000) 4.176 1.393 ( -1.379 -0.538 0.000) 1.480 1.393 ( 1.379 -0.538 0.000) 1.480 1.499 ( -5.081 1.810 0.000) 5.394 1.499 ( 5.081 1.810 0.000) 5.394 1.614 ( -1.838 -0.073 0.000) 1.840 1.614 ( 1.838 -0.073 0.000) 1.840 1.895 ( -2.916 12.545 0.000) 12.879 1.895 ( 2.916 12.545 0.000) 12.879 2.322 ( -3.731 4.236 0.000) 5.645 2.322 ( 3.731 4.236 0.000) 5.645 2.547 ( -4.868 -3.580 0.000) 6.043 2.547 ( 4.868 -3.580 0.000) 6.043 2.865 ( -1.010 4.340 0.000) 4.456 2.865 ( 1.010 4.340 0.000) 4.456 3.687 ( -0.695 -7.261 0.000) 7.294 3.687 ( 0.695 -7.261 0.000) 7.294 3.738 ( -0.073 2.699 0.000) 2.700 3.738 ( 0.073 2.699 0.000) 2.700 4.161 ( -3.331 3.255 0.000) 4.658 4.161 ( 3.331 3.255 0.000) 4.658 4.233 ( -2.823 2.406 0.000) 3.709 4.233 ( 2.823 2.406 0.000) 3.709 ======================= Grid point 21 (13/96) ======================= q-point: ( 0.00 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.639 ( 0.000 7.435 0.000) 7.435 0.779 ( 0.000 2.633 0.000) 2.633 0.806 ( 0.000 9.722 0.000) 9.722 0.927 ( 0.000 -0.995 0.000) 0.995 0.962 ( 0.000 -4.556 0.000) 4.556 1.017 ( 0.000 -2.147 0.000) 2.147 1.019 ( 0.000 -1.728 0.000) 1.728 1.037 ( 0.000 5.739 0.000) 5.739 1.072 ( 0.000 -0.120 0.000) 0.120 1.073 ( 0.000 -4.774 0.000) 4.774 1.215 ( 0.000 -0.205 0.000) 0.205 1.245 ( 0.000 3.581 0.000) 3.581 1.300 ( 0.000 2.519 0.000) 2.519 1.309 ( 0.000 -4.221 0.000) 4.221 1.312 ( 0.000 2.025 0.000) 2.025 1.397 ( 0.000 1.113 0.000) 1.113 1.426 ( 0.000 10.927 0.000) 10.927 1.556 ( 0.000 -4.889 0.000) 4.889 1.583 ( 0.000 0.903 0.000) 0.903 1.596 ( 0.000 2.650 0.000) 2.650 2.061 ( 0.000 6.832 0.000) 6.832 2.134 ( 0.000 7.289 0.000) 7.289 2.283 ( 0.000 8.258 0.000) 8.258 2.586 ( 0.000 5.731 0.000) 5.731 2.586 ( 0.000 5.687 0.000) 5.687 2.735 ( 0.000 -2.678 0.000) 2.678 2.958 ( 0.000 6.535 0.000) 6.535 3.009 ( 0.000 3.510 0.000) 3.510 3.472 ( 0.000 -5.819 0.000) 5.819 3.581 ( 0.000 -5.297 0.000) 5.297 3.773 ( 0.000 -2.091 0.000) 2.091 3.832 ( 0.000 -4.431 0.000) 4.431 4.061 ( 0.000 2.973 0.000) 2.973 4.155 ( 0.000 1.621 0.000) 1.621 4.334 ( 0.000 1.866 0.000) 1.866 4.379 ( 0.000 3.257 0.000) 3.257 ======================= Grid point 22 (14/96) ======================= q-point: ( 0.17 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.649 ( 1.151 7.872 0.000) 7.955 0.779 ( 0.435 4.615 0.000) 4.636 0.835 ( 2.119 7.654 0.000) 7.942 0.901 ( -2.150 0.091 0.000) 2.152 0.948 ( -0.836 -2.836 0.000) 2.956 0.992 ( -2.144 2.420 0.000) 3.233 1.008 ( -0.865 -1.532 0.000) 1.760 1.060 ( 0.185 -1.109 0.000) 1.124 1.067 ( -0.635 0.694 0.000) 0.940 1.085 ( 2.437 -3.144 0.000) 3.978 1.173 ( -2.544 1.868 0.000) 3.156 1.229 ( -4.590 1.939 0.000) 4.983 1.279 ( -2.189 -4.327 0.000) 4.849 1.298 ( 2.737 0.824 0.000) 2.858 1.348 ( 2.291 3.303 0.000) 4.019 1.397 ( -0.340 1.939 0.000) 1.968 1.447 ( 1.502 7.576 0.000) 7.724 1.566 ( 0.443 -3.412 0.000) 3.440 1.589 ( 0.670 -0.494 0.000) 0.833 1.592 ( -0.299 2.025 0.000) 2.047 2.073 ( 1.235 8.716 0.000) 8.803 2.175 ( 3.785 4.977 0.000) 6.253 2.270 ( -1.424 9.016 0.000) 9.127 2.558 ( -2.728 5.515 0.000) 6.153 2.566 ( -1.815 5.404 0.000) 5.700 2.692 ( -4.083 -2.478 0.000) 4.776 2.959 ( 0.140 6.414 0.000) 6.415 3.005 ( -0.442 3.946 0.000) 3.970 3.485 ( 1.214 -5.977 0.000) 6.099 3.570 ( -0.906 -5.644 0.000) 5.716 3.767 ( -0.573 -1.996 0.000) 2.077 3.812 ( -1.832 -3.663 0.000) 4.096 4.088 ( 2.560 2.850 0.000) 3.831 4.173 ( 1.775 1.645 0.000) 2.420 4.319 ( -1.482 2.073 0.000) 2.548 4.368 ( -1.190 2.809 0.000) 3.051 ======================= Grid point 23 (15/96) ======================= q-point: ( 0.33 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.693 ( 3.485 7.390 0.000) 8.170 0.800 ( 1.522 5.046 0.000) 5.270 0.855 ( -0.524 4.773 0.000) 4.802 0.866 ( -1.033 1.353 0.000) 1.702 0.932 ( -3.106 0.111 0.000) 3.108 0.963 ( 1.969 4.685 0.000) 5.082 0.970 ( -3.317 1.858 0.000) 3.802 1.048 ( -0.873 0.166 0.000) 0.889 1.052 ( -0.511 -2.483 0.000) 2.535 1.109 ( -4.194 5.323 0.000) 6.777 1.137 ( 1.613 -2.063 0.000) 2.619 1.164 ( -1.396 -1.917 0.000) 2.372 1.270 ( 2.376 -4.644 0.000) 5.217 1.329 ( 0.994 1.890 0.000) 2.135 1.380 ( -1.253 2.845 0.000) 3.109 1.400 ( 1.278 0.132 0.000) 1.285 1.467 ( 1.088 2.340 0.000) 2.581 1.557 ( -1.371 -0.592 0.000) 1.494 1.594 ( 0.731 1.324 0.000) 1.512 1.607 ( 0.825 -2.262 0.000) 2.408 2.109 ( 2.447 11.622 0.000) 11.876 2.227 ( -2.807 11.126 0.000) 11.475 2.268 ( 5.419 1.929 0.000) 5.752 2.486 ( -4.570 4.039 0.000) 6.099 2.530 ( -1.358 4.351 0.000) 4.558 2.596 ( -4.882 -1.060 0.000) 4.996 2.964 ( 0.419 6.100 0.000) 6.114 2.992 ( -0.793 4.838 0.000) 4.902 3.514 ( 1.514 -6.390 0.000) 6.566 3.553 ( -0.728 -6.326 0.000) 6.368 3.754 ( -0.626 -1.742 0.000) 1.851 3.772 ( -1.833 -2.315 0.000) 2.953 4.151 ( 3.519 2.658 0.000) 4.410 4.220 ( 2.841 1.688 0.000) 3.305 4.279 ( -2.584 2.324 0.000) 3.475 4.333 ( -2.377 2.168 0.000) 3.217 ======================= Grid point 24 (16/96) ======================= q-point: (-0.50 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.777 ( -4.252 5.261 0.000) 6.764 0.777 ( 4.252 5.261 0.000) 6.764 0.859 ( -0.380 2.891 0.000) 2.916 0.859 ( 0.380 2.891 0.000) 2.916 0.901 ( -2.016 3.369 0.000) 3.926 0.901 ( 2.016 3.369 0.000) 3.926 1.022 ( -3.181 3.204 0.000) 4.515 1.022 ( 3.181 3.204 0.000) 4.515 1.048 ( -0.496 0.386 0.000) 0.628 1.048 ( 0.496 0.386 0.000) 0.628 1.150 ( -0.398 -2.122 0.000) 2.159 1.150 ( 0.398 -2.122 0.000) 2.159 1.346 ( -1.306 -0.402 0.000) 1.367 1.346 ( 1.306 -0.402 0.000) 1.367 1.360 ( -1.963 -0.076 0.000) 1.965 1.360 ( 1.963 -0.076 0.000) 1.965 1.514 ( -2.783 0.203 0.000) 2.791 1.514 ( 2.783 0.203 0.000) 2.791 1.611 ( -0.525 -0.598 0.000) 0.796 1.611 ( 0.525 -0.598 0.000) 0.796 2.166 ( -3.201 12.829 0.000) 13.222 2.166 ( 3.201 12.829 0.000) 13.222 2.380 ( -5.854 1.307 0.000) 5.998 2.380 ( 5.854 1.307 0.000) 5.998 2.529 ( -1.599 2.272 0.000) 2.778 2.529 ( 1.599 2.272 0.000) 2.778 2.976 ( -0.757 5.602 0.000) 5.653 2.976 ( 0.757 5.602 0.000) 5.653 3.538 ( -0.919 -6.667 0.000) 6.730 3.538 ( 0.919 -6.667 0.000) 6.730 3.750 ( -0.398 -1.629 0.000) 1.677 3.750 ( 0.398 -1.629 0.000) 1.677 4.219 ( -3.360 2.504 0.000) 4.190 4.219 ( 3.360 2.504 0.000) 4.190 4.279 ( -2.988 1.806 0.000) 3.491 4.279 ( 2.988 1.806 0.000) 3.491 ======================= Grid point 28 (17/96) ======================= q-point: ( 0.00 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.765 ( 0.000 4.741 0.000) 4.741 0.790 ( 0.000 -0.677 0.000) 0.677 0.881 ( 0.000 -3.413 0.000) 3.413 0.889 ( 0.000 -2.266 0.000) 2.266 0.932 ( 0.000 1.025 0.000) 1.025 0.990 ( 0.000 -0.175 0.000) 0.175 0.993 ( 0.000 -1.475 0.000) 1.475 1.052 ( 0.000 -1.797 0.000) 1.797 1.073 ( 0.000 6.837 0.000) 6.837 1.134 ( 0.000 3.216 0.000) 3.216 1.218 ( 0.000 0.392 0.000) 0.392 1.238 ( 0.000 -2.314 0.000) 2.314 1.255 ( 0.000 -1.269 0.000) 1.269 1.370 ( 0.000 3.664 0.000) 3.664 1.380 ( 0.000 4.119 0.000) 4.119 1.423 ( 0.000 -5.053 0.000) 5.053 1.451 ( 0.000 1.408 0.000) 1.408 1.561 ( 0.000 2.372 0.000) 2.372 1.581 ( 0.000 -1.326 0.000) 1.326 1.610 ( 0.000 -1.011 0.000) 1.011 2.231 ( 0.000 8.001 0.000) 8.001 2.273 ( 0.000 5.375 0.000) 5.375 2.438 ( 0.000 6.626 0.000) 6.626 2.663 ( 0.000 -4.270 0.000) 4.270 2.718 ( 0.000 7.402 0.000) 7.402 2.735 ( 0.000 8.391 0.000) 8.391 3.024 ( 0.000 -2.015 0.000) 2.015 3.026 ( 0.000 -2.615 0.000) 2.615 3.424 ( 0.000 2.593 0.000) 2.593 3.526 ( 0.000 0.743 0.000) 0.743 3.703 ( 0.000 -4.569 0.000) 4.569 3.713 ( 0.000 -7.018 0.000) 7.018 4.120 ( 0.000 2.596 0.000) 2.596 4.175 ( 0.000 0.210 0.000) 0.210 4.375 ( 0.000 2.004 0.000) 2.004 4.419 ( 0.000 0.623 0.000) 0.623 ======================= Grid point 29 (18/96) ======================= q-point: ( 0.17 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.780 ( 1.448 4.777 0.000) 4.991 0.810 ( 1.919 -0.127 0.000) 1.923 0.885 ( -0.348 -1.346 0.000) 1.390 0.899 ( 1.337 -2.989 0.000) 3.275 0.935 ( 0.181 1.306 0.000) 1.318 0.987 ( -0.313 0.045 0.000) 0.317 0.992 ( 0.444 -1.182 0.000) 1.263 1.060 ( 0.666 -1.712 0.000) 1.837 1.064 ( -0.712 4.389 0.000) 4.446 1.143 ( 0.886 4.901 0.000) 4.980 1.205 ( -2.463 -2.282 0.000) 3.358 1.211 ( -0.685 1.861 0.000) 1.983 1.260 ( -0.876 -0.192 0.000) 0.897 1.324 ( -1.924 2.922 0.000) 3.498 1.399 ( 0.398 1.845 0.000) 1.888 1.441 ( -0.440 -3.434 0.000) 3.462 1.462 ( 2.608 0.121 0.000) 2.610 1.533 ( -2.311 1.586 0.000) 2.803 1.581 ( -0.043 -1.242 0.000) 1.243 1.610 ( -0.115 -0.588 0.000) 0.599 2.247 ( 1.685 7.044 0.000) 7.243 2.290 ( 1.594 5.000 0.000) 5.248 2.431 ( -0.713 6.449 0.000) 6.488 2.621 ( -4.027 -2.863 0.000) 4.941 2.700 ( -1.689 7.959 0.000) 8.136 2.717 ( -1.766 8.107 0.000) 8.298 3.026 ( 0.143 -1.960 0.000) 1.965 3.026 ( 0.026 -2.827 0.000) 2.827 3.429 ( 0.521 2.097 0.000) 2.161 3.510 ( -1.416 0.769 0.000) 1.611 3.696 ( -0.606 -4.708 0.000) 4.747 3.704 ( -0.851 -6.650 0.000) 6.705 4.144 ( 2.278 2.418 0.000) 3.322 4.193 ( 1.832 0.264 0.000) 1.851 4.361 ( -1.410 1.964 0.000) 2.418 4.403 ( -1.557 0.563 0.000) 1.656 ======================= Grid point 30 (19/96) ======================= q-point: ( 0.33 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.817 ( 2.305 4.329 0.000) 4.905 0.857 ( 2.336 0.786 0.000) 2.465 0.880 ( -0.096 0.071 0.000) 0.119 0.905 ( -1.034 -0.802 0.000) 1.309 0.936 ( 0.476 2.666 0.000) 2.708 0.978 ( -0.648 0.607 0.000) 0.887 1.016 ( 0.801 -0.663 0.000) 1.040 1.066 ( 1.443 1.480 0.000) 2.067 1.074 ( 0.670 -1.223 0.000) 1.394 1.161 ( -5.439 3.466 0.000) 6.449 1.161 ( 0.901 3.551 0.000) 3.663 1.187 ( 1.706 -0.837 0.000) 1.901 1.214 ( -1.388 4.445 0.000) 4.656 1.332 ( 1.198 -1.265 0.000) 1.742 1.377 ( -2.873 -2.497 0.000) 3.807 1.420 ( -1.562 -0.858 0.000) 1.783 1.502 ( -0.080 2.157 0.000) 2.158 1.513 ( 1.923 -1.399 0.000) 2.378 1.577 ( -0.193 -1.173 0.000) 1.189 1.603 ( -0.610 -1.006 0.000) 1.177 2.299 ( 3.598 5.257 0.000) 6.370 2.330 ( 2.397 3.789 0.000) 4.483 2.408 ( -1.618 5.836 0.000) 6.056 2.518 ( -6.098 -0.830 0.000) 6.154 2.664 ( -1.567 9.145 0.000) 9.278 2.675 ( -2.071 8.763 0.000) 9.004 3.028 ( 0.138 -2.847 0.000) 2.851 3.029 ( 0.117 -1.991 0.000) 1.994 3.442 ( 0.762 1.083 0.000) 1.324 3.481 ( -1.393 0.616 0.000) 1.523 3.683 ( -0.641 -4.961 0.000) 5.003 3.685 ( -0.849 -5.877 0.000) 5.938 4.201 ( 3.261 2.113 0.000) 3.886 4.241 ( 2.901 0.348 0.000) 2.922 4.322 ( -2.500 1.889 0.000) 3.134 4.360 ( -2.687 0.470 0.000) 2.727 ======================= Grid point 31 (20/96) ======================= q-point: (-0.50 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.865 ( -2.166 2.661 0.000) 3.431 0.865 ( 2.166 2.661 0.000) 3.431 0.882 ( -0.212 0.260 0.000) 0.335 0.882 ( 0.212 0.260 0.000) 0.335 0.961 ( -1.218 2.106 0.000) 2.433 0.961 ( 1.218 2.106 0.000) 2.433 1.052 ( -4.142 2.865 0.000) 5.036 1.052 ( 4.142 2.865 0.000) 5.036 1.083 ( -0.055 -1.344 0.000) 1.346 1.083 ( 0.055 -1.344 0.000) 1.346 1.189 ( -1.453 6.134 0.000) 6.304 1.189 ( 1.453 6.134 0.000) 6.304 1.268 ( -5.634 -4.370 0.000) 7.130 1.268 ( 5.634 -4.370 0.000) 7.130 1.383 ( -2.050 -0.657 0.000) 2.153 1.383 ( 2.050 -0.657 0.000) 2.153 1.519 ( -1.036 0.669 0.000) 1.233 1.519 ( 1.036 0.669 0.000) 1.233 1.586 ( -1.003 -1.646 0.000) 1.927 1.586 ( 1.003 -1.646 0.000) 1.927 2.368 ( -2.569 5.480 0.000) 6.052 2.368 ( 2.569 5.480 0.000) 6.052 2.400 ( -5.369 0.947 0.000) 5.451 2.400 ( 5.369 0.947 0.000) 5.451 2.650 ( -0.293 9.602 0.000) 9.606 2.650 ( 0.293 9.602 0.000) 9.606 3.030 ( -0.018 -2.372 0.000) 2.373 3.030 ( 0.018 -2.372 0.000) 2.373 3.458 ( -0.915 0.503 0.000) 1.044 3.458 ( 0.915 0.503 0.000) 1.044 3.676 ( -0.039 -5.274 0.000) 5.274 3.676 ( 0.039 -5.274 0.000) 5.274 4.265 ( -3.193 1.916 0.000) 3.724 4.265 ( 3.193 1.916 0.000) 3.724 4.302 ( -3.135 0.408 0.000) 3.161 4.302 ( 3.135 0.408 0.000) 3.161 ======================= Grid point 35 (21/96) ======================= q-point: ( 0.00 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.805 ( 0.000 -2.560 0.000) 2.560 0.805 ( 0.000 2.560 0.000) 2.560 0.839 ( 0.000 -2.741 0.000) 2.741 0.839 ( 0.000 2.741 0.000) 2.741 0.962 ( 0.000 -1.529 0.000) 1.529 0.962 ( 0.000 1.529 0.000) 1.529 1.010 ( 0.000 -1.882 0.000) 1.882 1.010 ( 0.000 1.882 0.000) 1.882 1.170 ( 0.000 -0.216 0.000) 0.216 1.170 ( 0.000 0.216 0.000) 0.216 1.230 ( 0.000 -0.909 0.000) 0.909 1.230 ( 0.000 0.909 0.000) 0.909 1.272 ( 0.000 -7.058 0.000) 7.058 1.272 ( 0.000 7.058 0.000) 7.058 1.426 ( 0.000 -0.486 0.000) 0.486 1.426 ( 0.000 0.486 0.000) 0.486 1.527 ( 0.000 -3.697 0.000) 3.697 1.527 ( 0.000 3.697 0.000) 3.697 1.581 ( 0.000 -0.985 0.000) 0.985 1.581 ( 0.000 0.985 0.000) 0.985 2.326 ( 0.000 -0.755 0.000) 0.755 2.326 ( 0.000 0.755 0.000) 0.755 2.562 ( 0.000 -5.482 0.000) 5.482 2.562 ( 0.000 5.482 0.000) 5.482 2.893 ( 0.000 -8.822 0.000) 8.822 2.893 ( 0.000 8.822 0.000) 8.822 2.909 ( 0.000 -7.846 0.000) 7.846 2.909 ( 0.000 7.846 0.000) 7.846 3.552 ( 0.000 -8.076 0.000) 8.076 3.552 ( 0.000 8.076 0.000) 8.076 3.597 ( 0.000 -5.122 0.000) 5.122 3.597 ( 0.000 5.122 0.000) 5.122 4.162 ( 0.000 -1.390 0.000) 1.390 4.162 ( 0.000 1.390 0.000) 1.390 4.411 ( 0.000 -1.236 0.000) 1.236 4.411 ( 0.000 1.236 0.000) 1.236 ======================= Grid point 37 (22/96) ======================= q-point: ( 0.17 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.830 ( 2.291 -2.456 0.000) 3.359 0.830 ( 2.291 2.456 0.000) 3.359 0.849 ( 0.923 -2.272 0.000) 2.452 0.849 ( 0.923 2.272 0.000) 2.452 0.966 ( 0.437 -1.433 0.000) 1.498 0.966 ( 0.437 1.433 0.000) 1.498 1.014 ( 0.319 -2.235 0.000) 2.258 1.014 ( 0.319 2.235 0.000) 2.258 1.140 ( -2.220 -2.639 0.000) 3.449 1.140 ( -2.220 2.639 0.000) 3.449 1.241 ( 0.999 -1.187 0.000) 1.551 1.241 ( 0.999 1.187 0.000) 1.551 1.295 ( 1.588 -7.538 0.000) 7.703 1.295 ( 1.588 7.538 0.000) 7.703 1.393 ( -3.333 -2.607 0.000) 4.232 1.393 ( -3.333 2.607 0.000) 4.232 1.532 ( 0.445 -3.369 0.000) 3.398 1.532 ( 0.445 3.369 0.000) 3.398 1.572 ( -0.702 -2.472 0.000) 2.570 1.572 ( -0.702 2.472 0.000) 2.570 2.334 ( 0.785 -1.151 0.000) 1.394 2.334 ( 0.785 1.151 0.000) 1.394 2.542 ( -1.990 -4.552 0.000) 4.968 2.542 ( -1.990 4.552 0.000) 4.968 2.889 ( -0.331 -9.423 0.000) 9.429 2.889 ( -0.331 9.423 0.000) 9.429 2.899 ( -0.909 -8.453 0.000) 8.502 2.899 ( -0.909 8.453 0.000) 8.502 3.550 ( -0.239 -7.771 0.000) 7.774 3.550 ( -0.239 7.771 0.000) 7.774 3.586 ( -1.021 -5.418 0.000) 5.513 3.586 ( -1.021 5.418 0.000) 5.513 4.183 ( 1.992 -1.258 0.000) 2.356 4.183 ( 1.992 1.258 0.000) 2.356 4.395 ( -1.528 -1.179 0.000) 1.929 4.395 ( -1.528 1.179 0.000) 1.929 ======================= Grid point 39 (23/96) ======================= q-point: ( 0.33 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.870 ( 1.025 -1.168 0.000) 1.554 0.870 ( 1.025 1.168 0.000) 1.554 0.876 ( 1.676 -1.428 0.000) 2.202 0.876 ( 1.676 1.428 0.000) 2.202 0.986 ( 1.764 -2.051 0.000) 2.706 0.986 ( 1.764 2.051 0.000) 2.706 1.019 ( 0.155 -3.015 0.000) 3.019 1.019 ( 0.155 3.015 0.000) 3.019 1.111 ( -0.087 -2.843 0.000) 2.844 1.111 ( -0.087 2.843 0.000) 2.844 1.248 ( -1.955 -3.080 0.000) 3.648 1.248 ( -1.955 3.080 0.000) 3.648 1.319 ( -2.273 -2.163 0.000) 3.137 1.319 ( -2.273 2.163 0.000) 3.137 1.319 ( 0.724 -6.972 0.000) 7.010 1.319 ( 0.724 6.972 0.000) 7.010 1.541 ( 0.410 -2.277 0.000) 2.313 1.541 ( 0.410 2.277 0.000) 2.313 1.558 ( -0.626 -2.912 0.000) 2.978 1.558 ( -0.626 2.912 0.000) 2.978 2.360 ( 1.964 -1.099 0.000) 2.251 2.360 ( 1.964 1.099 0.000) 2.251 2.485 ( -3.597 -2.306 0.000) 4.273 2.485 ( -3.597 2.306 0.000) 4.273 2.882 ( -0.354 -10.464 0.000) 10.470 2.882 ( -0.354 10.464 0.000) 10.470 2.882 ( -0.593 -9.860 0.000) 9.878 2.882 ( -0.593 9.860 0.000) 9.878 3.545 ( -0.114 -7.092 0.000) 7.093 3.545 ( -0.114 7.092 0.000) 7.093 3.564 ( -1.080 -5.968 0.000) 6.065 3.564 ( -1.080 5.968 0.000) 6.065 4.234 ( 3.022 -1.044 0.000) 3.198 4.234 ( 3.022 1.044 0.000) 3.198 4.353 ( -2.623 -1.040 0.000) 2.822 4.353 ( -2.623 1.040 0.000) 2.822 ======================= Grid point 41 (24/96) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.885 ( -0.407 -0.115 0.000) 0.423 0.885 ( -0.407 0.115 0.000) 0.423 0.885 ( 0.407 -0.115 0.000) 0.423 0.885 ( 0.407 0.115 0.000) 0.423 1.016 ( -0.729 -3.058 0.000) 3.143 1.016 ( 0.729 -3.058 0.000) 3.143 1.016 ( -0.729 3.058 0.000) 3.143 1.016 ( 0.729 3.058 0.000) 3.143 1.159 ( -4.790 -5.110 0.000) 7.004 1.159 ( 4.790 -5.110 0.000) 7.004 1.159 ( -4.790 5.110 0.000) 7.004 1.159 ( 4.790 5.110 0.000) 7.004 1.320 ( -0.600 -4.991 0.000) 5.027 1.320 ( 0.600 -4.991 0.000) 5.027 1.320 ( -0.600 4.991 0.000) 5.027 1.320 ( 0.600 4.991 0.000) 5.027 1.549 ( -0.399 -1.876 0.000) 1.918 1.549 ( 0.399 -1.876 0.000) 1.918 1.549 ( -0.399 1.876 0.000) 1.918 1.549 ( 0.399 1.876 0.000) 1.918 2.413 ( -3.401 -0.139 0.000) 3.404 2.413 ( -3.401 0.139 0.000) 3.404 2.413 ( 3.401 -0.139 0.000) 3.404 2.413 ( 3.401 0.139 0.000) 3.404 2.877 ( -0.049 -10.762 0.000) 10.762 2.877 ( 0.049 -10.762 0.000) 10.762 2.877 ( -0.049 10.762 0.000) 10.762 2.877 ( 0.049 10.762 0.000) 10.762 3.548 ( -0.462 -6.475 0.000) 6.492 3.548 ( 0.462 -6.475 0.000) 6.492 3.548 ( -0.462 6.475 0.000) 6.492 3.548 ( 0.462 6.475 0.000) 6.492 4.296 ( -3.143 -0.956 0.000) 3.286 4.296 ( -3.143 0.956 0.000) 3.286 4.296 ( 3.143 -0.956 0.000) 3.286 4.296 ( 3.143 0.956 0.000) 3.286 ======================= Grid point 77 (25/96) ======================= q-point: ( 0.00 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.174 ( 0.000 0.000 8.582) 8.582 0.279 ( 0.000 0.000 12.434) 12.434 0.521 ( 0.000 0.000 22.393) 22.393 0.737 ( 0.000 0.000 0.392) 0.392 0.773 ( 0.000 0.000 3.852) 3.852 0.864 ( 0.000 0.000 -2.832) 2.832 0.956 ( 0.000 0.000 6.789) 6.789 0.999 ( 0.000 0.000 0.150) 0.150 1.088 ( 0.000 0.000 -2.250) 2.250 1.144 ( 0.000 0.000 -0.966) 0.966 1.159 ( 0.000 0.000 -1.391) 1.391 1.185 ( 0.000 0.000 -5.084) 5.084 1.277 ( 0.000 0.000 -2.174) 2.174 1.315 ( 0.000 0.000 0.814) 0.814 1.377 ( 0.000 0.000 0.172) 0.172 1.425 ( 0.000 0.000 2.938) 2.938 1.435 ( 0.000 0.000 -2.949) 2.949 1.445 ( 0.000 0.000 4.354) 4.354 1.570 ( 0.000 0.000 -1.187) 1.187 1.582 ( 0.000 0.000 1.410) 1.410 1.778 ( 0.000 0.000 4.369) 4.369 1.887 ( 0.000 0.000 2.105) 2.105 1.942 ( 0.000 0.000 -1.828) 1.828 2.352 ( 0.000 0.000 -3.097) 3.097 2.541 ( 0.000 0.000 3.514) 3.514 2.652 ( 0.000 0.000 -6.915) 6.915 2.699 ( 0.000 0.000 -6.878) 6.878 2.828 ( 0.000 0.000 -1.881) 1.881 3.449 ( 0.000 0.000 3.777) 3.777 3.773 ( 0.000 0.000 0.928) 0.928 3.856 ( 0.000 0.000 -1.743) 1.743 3.952 ( 0.000 0.000 -1.810) 1.810 3.984 ( 0.000 0.000 1.939) 1.939 4.062 ( 0.000 0.000 3.063) 3.063 4.174 ( 0.000 0.000 -1.269) 1.269 4.278 ( 0.000 0.000 -0.255) 0.255 ======================= Grid point 78 (26/96) ======================= q-point: ( 0.17 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.184 ( 8.331 0.000 4.094) 9.282 0.363 ( 7.191 0.000 8.341) 11.012 0.696 ( 10.711 0.000 11.457) 15.684 0.740 ( -0.157 0.000 1.356) 1.365 0.758 ( 0.251 0.000 5.436) 5.441 0.836 ( -1.852 0.000 -0.550) 1.931 0.960 ( 1.068 0.000 4.139) 4.275 0.976 ( -2.864 0.000 0.253) 2.875 1.080 ( 0.602 0.000 -1.072) 1.229 1.133 ( -0.323 0.000 -2.335) 2.357 1.161 ( 0.728 0.000 -1.858) 1.996 1.197 ( 1.643 0.000 -3.828) 4.166 1.263 ( -2.239 0.000 -0.981) 2.444 1.284 ( -1.689 0.000 -0.501) 1.761 1.367 ( 0.275 0.000 2.646) 2.660 1.385 ( -2.980 0.000 0.060) 2.981 1.486 ( 2.215 0.000 1.443) 2.643 1.503 ( 4.047 0.000 -2.200) 4.606 1.571 ( -0.173 0.000 2.968) 2.973 1.585 ( 0.231 0.000 1.267) 1.288 1.664 ( -2.821 0.000 5.921) 6.559 1.884 ( -5.779 0.000 -1.037) 5.871 2.111 ( 5.592 0.000 -6.254) 8.390 2.361 ( -1.223 0.000 -4.136) 4.313 2.486 ( -0.601 0.000 2.335) 2.411 2.688 ( 2.345 0.000 -7.106) 7.483 2.746 ( 1.564 0.000 -5.550) 5.766 2.845 ( 0.806 0.000 -3.660) 3.747 3.469 ( 1.984 0.000 3.516) 4.037 3.739 ( -2.865 0.000 0.771) 2.967 3.880 ( 1.808 0.000 -1.514) 2.358 3.952 ( -0.011 0.000 -1.817) 1.817 3.968 ( -1.501 0.000 2.062) 2.550 4.013 ( -2.040 0.000 0.972) 2.259 4.165 ( -0.536 0.000 3.033) 3.080 4.264 ( -1.158 0.000 -0.301) 1.197 ======================= Grid point 79 (27/96) ======================= q-point: ( 0.33 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.417 ( 12.385 0.000 -1.969) 12.540 0.515 ( 7.505 0.000 4.377) 8.688 0.704 ( -2.161 0.000 1.683) 2.739 0.715 ( -2.517 0.000 2.737) 3.718 0.750 ( -3.101 0.000 -2.407) 3.925 0.880 ( -5.552 0.000 1.338) 5.711 1.001 ( 10.450 0.000 6.939) 12.544 1.010 ( 3.692 0.000 -0.006) 3.692 1.124 ( 1.031 0.000 0.726) 1.261 1.142 ( 4.590 0.000 -0.638) 4.634 1.149 ( -1.912 0.000 -3.599) 4.076 1.223 ( -1.541 0.000 -0.378) 1.586 1.243 ( 2.447 0.000 -1.666) 2.961 1.248 ( -1.263 0.000 -0.049) 1.264 1.329 ( -2.570 0.000 -0.157) 2.575 1.386 ( 1.304 0.000 1.381) 1.900 1.529 ( 2.144 0.000 1.378) 2.548 1.539 ( -1.031 0.000 2.844) 3.026 1.582 ( 2.053 0.000 2.141) 2.966 1.585 ( -0.422 0.000 1.139) 1.214 1.634 ( -1.039 0.000 1.676) 1.972 1.718 ( -10.546 0.000 2.689) 10.883 2.149 ( 0.803 0.000 -2.305) 2.441 2.271 ( -5.537 0.000 -1.060) 5.638 2.559 ( 5.379 0.000 -1.760) 5.659 2.711 ( -0.592 0.000 -5.255) 5.288 2.758 ( 0.496 0.000 -3.657) 3.691 2.824 ( -2.500 0.000 -3.772) 4.525 3.523 ( 3.401 0.000 2.816) 4.415 3.673 ( -3.723 0.000 1.142) 3.894 3.914 ( 1.540 0.000 -1.586) 2.210 3.949 ( -0.294 0.000 -1.813) 1.837 3.953 ( 0.152 0.000 0.270) 0.310 3.989 ( -1.053 0.000 -0.386) 1.121 4.164 ( 0.699 0.000 2.971) 3.052 4.233 ( -1.940 0.000 0.060) 1.941 ======================= Grid point 80 (28/96) ======================= q-point: (-0.50 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.615 ( -7.152 0.000 -2.443) 7.557 0.615 ( 7.152 0.000 -2.443) 7.557 0.641 ( -5.119 0.000 3.091) 5.980 0.641 ( 5.119 0.000 3.091) 5.980 0.764 ( -4.645 0.000 2.386) 5.222 0.764 ( 4.645 0.000 2.386) 5.222 1.089 ( -3.954 0.000 -2.473) 4.664 1.089 ( 3.954 0.000 -2.473) 4.664 1.106 ( -2.151 0.000 -0.535) 2.217 1.106 ( 2.151 0.000 -0.535) 2.217 1.208 ( -0.368 0.000 -0.191) 0.414 1.208 ( 0.368 0.000 -0.191) 0.414 1.286 ( -1.991 0.000 -1.012) 2.233 1.286 ( 1.991 0.000 -1.012) 2.233 1.355 ( -7.947 0.000 0.771) 7.984 1.355 ( 7.947 0.000 0.771) 7.984 1.534 ( -3.453 0.000 6.735) 7.569 1.534 ( 3.453 0.000 6.735) 7.569 1.566 ( -1.477 0.000 1.226) 1.919 1.566 ( 1.477 0.000 1.226) 1.919 1.617 ( -1.393 0.000 1.352) 1.941 1.617 ( 1.393 0.000 1.352) 1.941 2.184 ( -3.064 0.000 -0.747) 3.154 2.184 ( 3.064 0.000 -0.747) 3.154 2.659 ( -4.360 0.000 -2.806) 5.185 2.659 ( 4.360 0.000 -2.806) 5.185 2.779 ( -1.694 0.000 -4.048) 4.388 2.779 ( 1.694 0.000 -4.048) 4.388 3.597 ( -3.951 0.000 1.918) 4.391 3.597 ( 3.951 0.000 1.918) 4.391 3.938 ( -0.885 0.000 -1.739) 1.951 3.938 ( 0.885 0.000 -1.739) 1.951 3.967 ( -1.061 0.000 -0.410) 1.137 3.967 ( 1.061 0.000 -0.410) 1.137 4.193 ( -1.987 0.000 1.198) 2.320 4.193 ( 1.987 0.000 1.198) 2.320 ======================= Grid point 84 (29/96) ======================= q-point: ( 0.00 0.10 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.214 ( 0.000 5.302 4.309) 6.832 0.298 ( 0.000 9.287 5.502) 10.795 0.736 ( 0.000 -0.614 4.065) 4.111 0.781 ( 0.000 15.295 12.349) 19.657 0.808 ( 0.000 3.474 -0.249) 3.482 0.883 ( 0.000 3.313 0.824) 3.414 1.022 ( 0.000 3.907 3.286) 5.105 1.045 ( 0.000 5.516 0.090) 5.517 1.082 ( 0.000 -0.579 -0.798) 0.986 1.108 ( 0.000 -5.266 -5.002) 7.263 1.138 ( 0.000 -1.248 -2.136) 2.474 1.181 ( 0.000 0.782 0.068) 0.785 1.283 ( 0.000 -0.198 0.450) 0.492 1.297 ( 0.000 -1.762 0.025) 1.762 1.382 ( 0.000 -2.556 2.180) 3.359 1.395 ( 0.000 -0.877 1.005) 1.334 1.436 ( 0.000 2.201 2.278) 3.168 1.451 ( 0.000 0.564 -1.087) 1.224 1.495 ( 0.000 -2.709 -1.006) 2.890 1.604 ( 0.000 1.993 -0.977) 2.220 1.893 ( 0.000 4.779 2.697) 5.488 1.920 ( 0.000 2.957 1.363) 3.256 1.984 ( 0.000 4.365 -1.473) 4.607 2.366 ( 0.000 2.165 -2.830) 3.563 2.533 ( 0.000 0.028 3.730) 3.730 2.674 ( 0.000 2.160 -6.503) 6.852 2.719 ( 0.000 1.839 -6.821) 7.064 2.825 ( 0.000 0.055 -2.252) 2.253 3.692 ( 0.000 11.366 -6.435) 13.061 3.783 ( 0.000 0.821 0.752) 1.113 3.803 ( 0.000 -7.511 1.321) 7.626 3.822 ( 0.000 -3.581 -0.215) 3.587 4.062 ( 0.000 2.129 0.157) 2.135 4.107 ( 0.000 -4.035 2.588) 4.794 4.147 ( 0.000 6.844 0.818) 6.893 4.279 ( 0.000 0.291 -0.444) 0.531 ======================= Grid point 85 (30/96) ======================= q-point: ( 0.17 0.10 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.314 ( 7.099 8.320 -0.034) 10.937 0.334 ( 6.002 3.412 6.961) 9.804 0.726 ( -0.965 -0.417 3.812) 3.954 0.784 ( -2.140 2.165 -0.790) 3.145 0.824 ( -0.339 4.064 -0.644) 4.129 0.919 ( 6.326 10.841 9.751) 15.894 0.999 ( -3.794 2.297 0.655) 4.483 1.038 ( -1.256 4.168 0.944) 4.454 1.073 ( 0.384 0.006 0.199) 0.433 1.081 ( -0.562 -0.550 -0.290) 0.838 1.132 ( 1.836 -3.416 -3.510) 5.231 1.204 ( 2.079 0.695 0.509) 2.251 1.269 ( -1.999 -0.999 -0.065) 2.236 1.282 ( -1.096 0.364 0.560) 1.283 1.364 ( -2.303 -1.857 1.242) 3.209 1.373 ( 0.406 -0.075 2.339) 2.375 1.446 ( -0.624 -1.969 0.772) 2.205 1.506 ( 2.545 -0.677 -1.428) 2.995 1.518 ( 3.138 -0.132 -0.463) 3.175 1.620 ( 1.056 1.431 -0.610) 1.880 1.789 ( -3.717 7.283 3.940) 9.077 1.936 ( -4.604 4.940 -0.559) 6.775 2.092 ( 7.338 -0.637 -2.194) 7.686 2.359 ( -0.975 1.293 -2.881) 3.305 2.493 ( -1.963 0.852 2.749) 3.484 2.697 ( 1.634 1.065 -6.137) 6.439 2.735 ( 0.890 0.409 -5.178) 5.270 2.815 ( -1.122 -1.052 -2.396) 2.848 3.667 ( -2.026 10.570 -2.864) 11.137 3.753 ( -2.324 1.079 0.562) 2.623 3.810 ( 0.520 -7.290 0.519) 7.327 3.834 ( 0.563 -3.681 0.020) 3.724 4.034 ( -2.068 1.732 1.651) 3.162 4.078 ( 0.367 3.108 -0.224) 3.138 4.177 ( 0.444 2.580 1.608) 3.073 4.269 ( -0.929 0.547 -0.480) 1.180 ======================= Grid point 86 (31/96) ======================= q-point: ( 0.33 0.10 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.475 ( 9.632 4.731 0.034) 10.731 0.499 ( 8.343 0.890 1.902) 8.604 0.702 ( -1.334 0.284 2.661) 2.990 0.727 ( -3.605 1.571 -1.386) 4.169 0.784 ( -2.492 2.307 -0.317) 3.411 0.884 ( -6.226 1.191 1.550) 6.525 0.997 ( -0.021 -2.922 -2.394) 3.778 1.050 ( -0.375 -0.951 -0.106) 1.028 1.088 ( 3.378 3.643 2.477) 5.552 1.152 ( 2.747 0.014 -1.240) 3.014 1.190 ( 5.052 2.901 3.002) 6.554 1.236 ( 1.689 0.450 1.335) 2.199 1.236 ( -1.012 0.094 -0.515) 1.140 1.268 ( 0.502 2.777 0.902) 2.962 1.317 ( -1.202 -1.292 1.677) 2.434 1.390 ( 0.641 0.458 0.846) 1.157 1.440 ( 0.286 -3.635 2.569) 4.460 1.534 ( 0.644 -1.283 -0.205) 1.450 1.576 ( 2.070 0.253 -1.409) 2.517 1.629 ( -0.428 1.093 -0.371) 1.231 1.732 ( -2.213 7.786 4.067) 9.058 1.809 ( -7.462 7.754 2.182) 10.980 2.176 ( 2.340 2.317 -1.645) 3.681 2.300 ( -4.283 2.835 -1.272) 5.291 2.526 ( 4.588 -2.399 -0.022) 5.177 2.702 ( -1.915 -1.366 -3.466) 4.189 2.747 ( 0.673 0.130 -4.393) 4.446 2.784 ( -1.661 -1.455 -3.860) 4.448 3.641 ( -0.227 7.867 0.504) 7.886 3.703 ( -2.542 2.432 0.807) 3.610 3.821 ( 0.520 -6.722 -0.154) 6.744 3.837 ( -0.199 -4.912 0.048) 4.916 4.030 ( 1.243 3.581 -0.108) 3.792 4.086 ( -0.162 4.783 -1.752) 5.096 4.176 ( 0.274 1.314 2.066) 2.464 4.242 ( -1.825 0.882 -0.165) 2.034 ======================= Grid point 87 (32/96) ======================= q-point: (-0.50 0.10 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.626 ( -1.385 1.407 0.474) 2.030 0.626 ( 1.385 1.407 0.474) 2.030 0.657 ( -1.749 1.963 -1.223) 2.900 0.657 ( 1.749 1.963 -1.223) 2.900 0.775 ( -3.185 1.156 2.637) 4.293 0.775 ( 3.185 1.156 2.637) 4.293 1.017 ( -1.866 -3.955 -1.886) 4.763 1.017 ( 1.866 -3.955 -1.886) 4.763 1.150 ( -2.159 1.365 -0.308) 2.573 1.150 ( 2.159 1.365 -0.308) 2.573 1.214 ( -0.768 1.044 0.739) 1.492 1.214 ( 0.768 1.044 0.739) 1.492 1.274 ( -0.996 -1.342 0.202) 1.683 1.274 ( 0.996 -1.342 0.202) 1.683 1.385 ( -2.554 1.768 0.416) 3.133 1.385 ( 2.554 1.768 0.416) 3.133 1.485 ( -5.443 -0.627 3.631) 6.573 1.485 ( 5.443 -0.627 3.631) 6.573 1.604 ( -1.271 0.538 -0.862) 1.627 1.604 ( 1.271 0.538 -0.862) 1.627 1.714 ( -1.173 8.636 4.068) 9.618 1.714 ( 1.173 8.636 4.068) 9.618 2.225 ( -3.106 3.675 -0.772) 4.873 2.225 ( 3.106 3.675 -0.772) 4.873 2.627 ( -5.064 -3.193 -1.300) 6.126 2.627 ( 5.064 -3.193 -1.300) 6.126 2.761 ( -0.765 -0.212 -4.727) 4.793 2.761 ( 0.765 -0.212 -4.727) 4.793 3.659 ( -1.833 4.728 1.055) 5.180 3.659 ( 1.833 4.728 1.055) 5.180 3.830 ( -0.413 -5.953 -0.160) 5.970 3.830 ( 0.413 -5.953 -0.160) 5.970 4.063 ( -1.813 4.753 -1.254) 5.239 4.063 ( 1.813 4.753 -1.254) 5.239 4.202 ( -2.020 0.907 0.749) 2.338 4.202 ( 2.020 0.907 0.749) 2.338 ======================= Grid point 91 (33/96) ======================= q-point: ( 0.00 0.20 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.444 ( 0.000 13.213 -7.300) 15.095 0.487 ( 0.000 8.328 2.718) 8.760 0.746 ( 0.000 1.863 3.025) 3.553 0.885 ( 0.000 3.876 -2.718) 4.734 0.887 ( 0.000 1.474 -2.906) 3.259 0.982 ( 0.000 -4.991 -5.639) 7.530 1.031 ( 0.000 -2.139 -1.448) 2.583 1.089 ( 0.000 1.221 2.072) 2.405 1.107 ( 0.000 1.359 3.488) 3.743 1.163 ( 0.000 -1.369 0.095) 1.373 1.182 ( 0.000 8.522 5.138) 9.951 1.187 ( 0.000 5.552 -0.347) 5.563 1.261 ( 0.000 1.707 0.888) 1.924 1.272 ( 0.000 0.155 3.831) 3.834 1.333 ( 0.000 -1.962 1.181) 2.290 1.380 ( 0.000 0.103 -0.338) 0.353 1.408 ( 0.000 -3.400 1.039) 3.555 1.511 ( 0.000 2.548 -3.277) 4.151 1.512 ( 0.000 4.110 0.261) 4.118 1.616 ( 0.000 -1.173 -0.509) 1.279 1.976 ( 0.000 3.512 1.831) 3.960 2.002 ( 0.000 5.042 0.177) 5.045 2.110 ( 0.000 7.819 -0.304) 7.825 2.448 ( 0.000 5.613 -1.439) 5.795 2.548 ( 0.000 1.532 2.742) 3.141 2.724 ( 0.000 1.148 -4.604) 4.745 2.774 ( 0.000 4.377 -5.598) 7.106 2.853 ( 0.000 3.138 -4.751) 5.694 3.647 ( 0.000 -7.365 2.613) 7.815 3.734 ( 0.000 -4.796 2.073) 5.225 3.777 ( 0.000 -0.952 -1.527) 1.799 3.847 ( 0.000 3.657 -1.966) 4.153 4.054 ( 0.000 -0.924 2.537) 2.700 4.105 ( 0.000 2.048 -0.545) 2.119 4.277 ( 0.000 5.417 -0.622) 5.453 4.291 ( 0.000 0.887 -0.910) 1.271 ======================= Grid point 92 (34/96) ======================= q-point: ( 0.17 0.20 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.468 ( 2.714 9.530 -0.859) 9.946 0.527 ( 3.886 9.865 -1.825) 10.759 0.743 ( -0.285 2.095 2.224) 3.068 0.837 ( -3.030 2.940 -2.585) 4.950 0.879 ( -1.527 2.224 -2.424) 3.627 0.973 ( -1.961 -2.709 -2.561) 4.212 1.022 ( -1.331 -2.118 -2.860) 3.800 1.069 ( -2.218 0.951 0.566) 2.479 1.115 ( 0.291 1.417 1.059) 1.793 1.126 ( -1.351 1.532 0.701) 2.160 1.191 ( 0.429 -1.419 1.164) 1.885 1.201 ( 1.104 2.320 2.899) 3.874 1.255 ( -0.397 1.948 1.128) 2.286 1.296 ( 3.489 5.377 6.010) 8.786 1.346 ( -0.517 -0.060 -0.207) 0.560 1.371 ( 0.529 0.784 0.381) 1.019 1.404 ( -0.481 -2.274 2.445) 3.373 1.514 ( 0.483 1.639 -3.276) 3.695 1.541 ( 2.038 2.070 -0.305) 2.921 1.627 ( 0.894 -1.083 -0.624) 1.537 1.930 ( -1.735 6.749 1.939) 7.233 2.080 ( -1.586 8.389 0.445) 8.549 2.104 ( 5.313 2.050 -0.688) 5.736 2.429 ( -1.756 5.236 -1.349) 5.685 2.523 ( -2.045 1.988 2.356) 3.699 2.712 ( -1.693 -0.765 -2.974) 3.507 2.778 ( 0.401 4.353 -5.108) 6.723 2.837 ( -1.266 3.489 -5.583) 6.704 3.656 ( 0.902 -7.069 2.356) 7.506 3.724 ( -0.798 -4.317 1.866) 4.770 3.768 ( -0.957 -0.957 -1.223) 1.824 3.828 ( -1.869 3.445 -0.850) 4.010 4.057 ( 0.845 0.937 1.499) 1.959 4.122 ( 1.609 2.012 -0.611) 2.648 4.258 ( -1.605 3.428 -0.552) 3.825 4.293 ( -0.302 2.200 -0.886) 2.391 ======================= Grid point 93 (35/96) ======================= q-point: ( 0.33 0.20 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.557 ( 6.160 5.875 2.058) 8.758 0.627 ( 5.852 7.885 -3.181) 10.322 0.735 ( -0.752 2.777 0.513) 2.922 0.784 ( -2.315 4.031 -2.627) 5.339 0.834 ( -2.851 2.809 -0.152) 4.005 0.926 ( -3.847 0.738 0.685) 3.977 0.946 ( -3.127 0.416 -2.424) 3.978 1.018 ( -3.185 -1.020 -1.262) 3.575 1.120 ( 0.337 -2.216 1.663) 2.791 1.128 ( 0.435 -1.509 -0.092) 1.573 1.206 ( 0.575 -1.479 1.515) 2.194 1.207 ( 0.259 -2.503 0.347) 2.540 1.263 ( 1.301 2.340 1.188) 2.929 1.318 ( -1.396 2.316 -0.062) 2.705 1.377 ( 0.201 -2.875 1.636) 3.314 1.401 ( -0.004 1.018 0.471) 1.121 1.410 ( 6.122 6.414 4.695) 10.033 1.523 ( 0.264 0.542 -1.883) 1.977 1.577 ( 1.557 0.173 -0.569) 1.667 1.637 ( -0.265 -0.589 -0.553) 0.851 1.910 ( -0.216 9.626 2.773) 10.020 2.009 ( -4.441 11.141 1.923) 12.146 2.223 ( 5.467 1.816 -1.208) 5.886 2.381 ( -3.111 4.784 -0.906) 5.779 2.502 ( 0.693 0.507 1.595) 1.811 2.649 ( -4.518 -3.063 -0.417) 5.474 2.788 ( 0.548 4.014 -5.175) 6.572 2.815 ( -0.917 3.898 -6.263) 7.434 3.680 ( 1.403 -6.578 1.793) 6.960 3.710 ( -0.538 -4.176 1.557) 4.489 3.745 ( -1.057 0.765 -0.560) 1.420 3.784 ( -2.320 2.356 0.625) 3.365 4.093 ( 2.555 2.579 -0.131) 3.633 4.160 ( 1.824 2.654 -1.308) 3.476 4.220 ( -1.808 2.507 -0.075) 3.092 4.272 ( -1.735 2.084 -0.738) 2.811 ======================= Grid point 94 (36/96) ======================= q-point: (-0.50 0.20 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.682 ( -5.337 3.811 1.074) 6.645 0.682 ( 5.337 3.811 1.074) 6.645 0.730 ( -3.446 4.984 -3.445) 6.970 0.730 ( 3.446 4.984 -3.445) 6.970 0.825 ( -3.470 3.853 1.301) 5.346 0.825 ( 3.470 3.853 1.301) 5.346 0.956 ( -2.456 -1.684 -1.422) 3.300 0.956 ( 2.456 -1.684 -1.422) 3.300 1.128 ( -0.356 -2.907 0.855) 3.051 1.128 ( 0.356 -2.907 0.855) 3.051 1.211 ( -0.234 -1.835 1.067) 2.136 1.211 ( 0.234 -1.835 1.067) 2.136 1.293 ( -1.399 3.045 0.867) 3.461 1.293 ( 1.399 3.045 0.867) 3.461 1.388 ( -1.033 -1.165 -0.105) 1.560 1.388 ( 1.033 -1.165 -0.105) 1.560 1.505 ( -2.740 1.088 0.645) 3.018 1.505 ( 2.740 1.088 0.645) 3.018 1.612 ( -2.024 0.376 -0.179) 2.066 1.612 ( 2.024 0.376 -0.179) 2.066 1.932 ( -2.691 12.139 3.283) 12.860 1.932 ( 2.691 12.139 3.283) 12.860 2.312 ( -3.854 4.162 -0.850) 5.735 2.312 ( 3.854 4.162 -0.850) 5.735 2.555 ( -4.337 -2.751 0.656) 5.177 2.555 ( 4.337 -2.751 0.656) 5.177 2.800 ( -0.679 3.878 -5.735) 6.957 2.800 ( 0.679 3.878 -5.735) 6.957 3.701 ( -0.581 -5.592 1.257) 5.761 3.701 ( 0.581 -5.592 1.257) 5.761 3.745 ( -1.334 2.038 0.603) 2.509 3.745 ( 1.334 2.038 0.603) 2.509 4.147 ( -2.650 3.334 -1.151) 4.411 4.147 ( 2.650 3.334 -1.151) 4.411 4.230 ( -2.264 1.780 -0.290) 2.895 4.230 ( 2.264 1.780 -0.290) 2.895 ======================= Grid point 98 (37/96) ======================= q-point: ( 0.00 0.30 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.633 ( 0.000 5.912 -0.094) 5.913 0.705 ( 0.000 11.600 -7.465) 13.794 0.780 ( 0.000 -0.138 -1.289) 1.296 0.901 ( 0.000 -0.313 -2.451) 2.471 0.913 ( 0.000 0.771 -1.657) 1.828 0.974 ( 0.000 -2.286 -3.315) 4.027 0.989 ( 0.000 4.821 -3.231) 5.804 1.057 ( 0.000 -3.064 1.812) 3.560 1.074 ( 0.000 -4.376 1.930) 4.783 1.124 ( 0.000 -1.823 1.847) 2.595 1.188 ( 0.000 -0.691 -1.827) 1.953 1.274 ( 0.000 -0.480 1.353) 1.436 1.296 ( 0.000 4.655 0.110) 4.657 1.300 ( 0.000 0.251 -1.318) 1.342 1.327 ( 0.000 -2.848 1.070) 3.042 1.395 ( 0.000 1.479 -0.416) 1.537 1.495 ( 0.000 8.419 5.098) 9.842 1.535 ( 0.000 -4.385 -1.834) 4.753 1.559 ( 0.000 2.032 -1.874) 2.764 1.597 ( 0.000 1.459 0.281) 1.485 2.066 ( 0.000 6.154 0.444) 6.170 2.128 ( 0.000 6.934 -0.477) 6.951 2.291 ( 0.000 9.076 1.023) 9.133 2.586 ( 0.000 7.428 0.227) 7.431 2.598 ( 0.000 3.499 0.979) 3.633 2.711 ( 0.000 -1.852 -2.043) 2.757 2.891 ( 0.000 5.749 -6.105) 8.386 2.939 ( 0.000 4.343 -5.450) 6.969 3.504 ( 0.000 -6.082 2.877) 6.728 3.640 ( 0.000 -3.855 4.566) 5.976 3.726 ( 0.000 -3.886 -2.800) 4.789 3.869 ( 0.000 -1.421 1.774) 2.273 4.067 ( 0.000 1.895 0.615) 1.992 4.142 ( 0.000 1.424 -1.094) 1.795 4.315 ( 0.000 1.473 -1.589) 2.167 4.363 ( 0.000 2.838 -1.497) 3.209 ======================= Grid point 99 (38/96) ======================= q-point: ( 0.17 0.30 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.644 ( 1.352 6.762 -0.230) 6.899 0.728 ( 1.887 8.623 -5.769) 10.546 0.788 ( 1.005 2.113 -2.282) 3.269 0.891 ( -1.096 1.487 -0.711) 1.979 0.910 ( -0.457 1.248 -1.671) 2.135 0.959 ( -0.600 0.094 -2.620) 2.690 0.990 ( -0.460 1.889 -3.886) 4.345 1.048 ( -0.406 -3.302 2.242) 4.012 1.094 ( 0.496 -3.954 1.099) 4.134 1.120 ( 0.332 -0.864 2.194) 2.381 1.173 ( -1.463 -0.108 -1.060) 1.810 1.206 ( -5.115 2.088 -1.095) 5.632 1.261 ( -0.818 -1.281 -0.137) 1.526 1.325 ( 0.549 -1.151 -0.697) 1.454 1.359 ( 1.603 -0.125 2.066) 2.618 1.398 ( 0.381 2.629 0.049) 2.657 1.493 ( -0.575 4.186 1.955) 4.656 1.546 ( 1.054 -0.178 -0.287) 1.106 1.570 ( 0.854 -0.401 -1.641) 1.893 1.597 ( 0.172 1.052 0.547) 1.198 2.082 ( 1.709 8.107 0.882) 8.332 2.167 ( 3.601 4.858 -0.683) 6.086 2.279 ( -1.137 9.663 1.245) 9.809 2.561 ( -2.588 7.130 0.421) 7.597 2.576 ( -1.854 3.406 0.797) 3.959 2.680 ( -3.087 -1.856 -1.025) 3.745 2.893 ( 0.131 5.672 -5.831) 8.135 2.931 ( -0.690 4.696 -5.974) 7.630 3.517 ( 1.183 -6.070 2.836) 6.804 3.629 ( -0.949 -4.057 4.564) 6.180 3.725 ( 0.016 -3.436 -2.366) 4.172 3.848 ( -1.983 -1.404 1.783) 3.014 4.089 ( 2.111 2.129 0.147) 3.002 4.160 ( 1.753 1.488 -1.115) 2.555 4.302 ( -1.319 1.691 -1.440) 2.583 4.352 ( -1.160 2.455 -1.481) 3.093 ======================= Grid point 100 (39/96) ======================= q-point: ( 0.33 0.30 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.692 ( 3.483 6.062 -0.002) 6.991 0.772 ( 2.815 5.156 -3.348) 6.762 0.806 ( -0.242 3.901 -2.498) 4.638 0.880 ( 0.791 4.133 -0.314) 4.220 0.902 ( -0.715 3.487 -1.601) 3.903 0.923 ( -2.466 1.350 -0.775) 2.916 0.979 ( -1.281 1.049 -2.488) 2.989 1.037 ( -2.511 1.984 0.297) 3.214 1.055 ( -1.438 -1.792 0.342) 2.323 1.117 ( -2.905 -0.617 0.326) 2.987 1.149 ( 0.458 -1.029 0.804) 1.385 1.165 ( 1.119 -2.493 0.227) 2.742 1.266 ( 1.975 -2.942 -0.067) 3.544 1.335 ( 0.463 -0.408 -0.272) 0.675 1.364 ( -0.715 1.349 -0.474) 1.599 1.406 ( -0.936 -0.006 -0.067) 0.939 1.481 ( 0.375 0.861 0.455) 1.043 1.547 ( -1.079 0.568 -0.438) 1.295 1.594 ( 1.452 -0.814 -0.239) 1.682 1.607 ( 0.633 -0.101 0.433) 0.773 2.129 ( 2.898 10.818 1.677) 11.324 2.235 ( -0.612 7.969 0.210) 7.995 2.270 ( 3.926 5.438 0.998) 6.781 2.489 ( -4.664 4.979 0.427) 6.836 2.542 ( -1.212 3.505 0.966) 3.832 2.602 ( -4.184 -0.750 0.532) 4.284 2.896 ( 0.268 5.580 -5.710) 7.988 2.917 ( -0.709 5.161 -6.353) 8.216 3.547 ( 1.783 -5.929 2.933) 6.850 3.607 ( -1.205 -4.634 4.192) 6.364 3.730 ( 0.597 -2.424 -1.186) 2.764 3.800 ( -2.671 -1.340 1.380) 3.291 4.143 ( 3.151 2.377 -0.586) 3.990 4.205 ( 2.572 1.650 -1.306) 3.323 4.266 ( -2.213 1.960 -1.067) 3.143 4.317 ( -2.275 1.875 -1.366) 3.249 ======================= Grid point 101 (40/96) ======================= q-point: (-0.50 0.30 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.767 ( -3.456 3.913 -0.968) 5.310 0.767 ( 3.456 3.913 -0.968) 5.310 0.840 ( -3.811 4.952 -1.589) 6.448 0.840 ( 3.811 4.952 -1.589) 6.448 0.910 ( -1.588 2.646 0.660) 3.156 0.910 ( 1.588 2.646 0.660) 3.156 0.967 ( -2.194 3.830 -3.066) 5.375 0.967 ( 2.194 3.830 -3.066) 5.375 1.072 ( -1.686 -1.530 0.854) 2.432 1.072 ( 1.686 -1.530 0.854) 2.432 1.166 ( -0.886 -2.313 1.148) 2.730 1.166 ( 0.886 -2.313 1.148) 2.730 1.334 ( -2.907 -1.553 -1.020) 3.450 1.334 ( 2.907 -1.553 -1.020) 3.450 1.354 ( -1.517 0.014 -0.483) 1.592 1.354 ( 1.517 0.014 -0.483) 1.592 1.514 ( -2.113 0.069 -0.045) 2.114 1.514 ( 2.113 0.069 -0.045) 2.114 1.612 ( -0.279 -0.630 0.115) 0.699 1.612 ( 0.279 -0.630 0.115) 0.699 2.189 ( -2.947 11.676 1.870) 12.186 2.189 ( 2.947 11.676 1.870) 12.186 2.381 ( -6.030 2.581 0.270) 6.565 2.381 ( 6.030 2.581 0.270) 6.565 2.543 ( -1.527 1.984 1.115) 2.741 2.543 ( 1.527 1.984 1.115) 2.741 2.904 ( -0.544 5.439 -6.048) 8.152 2.904 ( 0.544 5.439 -6.048) 8.152 3.581 ( -1.539 -5.417 3.452) 6.605 3.581 ( 1.539 -5.417 3.452) 6.605 3.754 ( -1.846 -1.591 0.281) 2.453 3.754 ( 1.846 -1.591 0.281) 2.453 4.205 ( -2.925 2.428 -1.167) 3.977 4.205 ( 2.925 2.428 -1.167) 3.977 4.267 ( -2.654 1.514 -1.071) 3.238 4.267 ( 2.654 1.514 -1.071) 3.238 ======================= Grid point 105 (41/96) ======================= q-point: ( 0.00 0.40 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.737 ( 0.000 4.293 -1.768) 4.643 0.763 ( 0.000 -0.063 -2.398) 2.399 0.836 ( 0.000 -0.760 -2.707) 2.812 0.902 ( 0.000 -2.143 -1.487) 2.608 0.956 ( 0.000 -0.073 -1.303) 1.305 0.965 ( 0.000 2.515 2.473) 3.527 0.993 ( 0.000 -1.817 0.459) 1.874 1.015 ( 0.000 4.772 -4.062) 6.266 1.078 ( 0.000 -2.286 1.055) 2.518 1.094 ( 0.000 4.296 -3.404) 5.481 1.181 ( 0.000 -0.506 -1.842) 1.910 1.239 ( 0.000 -2.127 -1.499) 2.602 1.266 ( 0.000 -2.216 1.411) 2.627 1.351 ( 0.000 3.448 -1.594) 3.799 1.372 ( 0.000 1.272 -1.061) 1.657 1.406 ( 0.000 -6.109 -1.287) 6.243 1.452 ( 0.000 3.527 -0.042) 3.527 1.559 ( 0.000 -0.296 -1.455) 1.485 1.596 ( 0.000 0.490 1.996) 2.055 1.608 ( 0.000 -0.515 0.008) 0.515 2.221 ( 0.000 7.291 -0.724) 7.327 2.260 ( 0.000 5.059 -1.101) 5.177 2.460 ( 0.000 6.888 2.103) 7.202 2.656 ( 0.000 -3.439 -0.602) 3.491 2.695 ( 0.000 6.475 -1.205) 6.586 2.752 ( 0.000 8.166 0.804) 8.205 2.959 ( 0.000 -0.359 -4.798) 4.812 2.985 ( 0.000 -1.107 -4.196) 4.340 3.434 ( 0.000 0.274 1.524) 1.549 3.602 ( 0.000 0.909 5.612) 5.685 3.625 ( 0.000 -5.647 -3.311) 6.546 3.798 ( 0.000 -5.108 3.833) 6.386 4.113 ( 0.000 2.207 -0.526) 2.268 4.159 ( 0.000 0.221 -1.265) 1.284 4.349 ( 0.000 1.763 -2.230) 2.842 4.394 ( 0.000 0.325 -2.160) 2.184 ======================= Grid point 106 (42/96) ======================= q-point: ( 0.17 0.40 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.750 ( 1.143 3.627 -1.982) 4.288 0.785 ( 2.328 1.231 -2.003) 3.308 0.854 ( 1.179 -0.176 -2.367) 2.651 0.906 ( 0.259 -1.892 -1.173) 2.241 0.959 ( 0.144 1.408 -0.017) 1.416 0.969 ( 0.917 0.859 0.957) 1.579 0.980 ( -0.776 -0.329 -0.560) 1.012 1.031 ( 0.913 2.635 -2.008) 3.436 1.081 ( 0.071 -1.063 0.663) 1.255 1.091 ( 0.303 3.764 -3.938) 5.457 1.180 ( -0.507 -0.777 -0.977) 1.347 1.222 ( -1.917 -0.834 0.055) 2.091 1.251 ( -0.971 0.356 -0.882) 1.359 1.315 ( -2.122 1.517 -1.314) 2.920 1.377 ( -0.350 1.000 -0.892) 1.384 1.415 ( -0.040 -5.756 -2.319) 6.205 1.472 ( 2.249 2.266 0.425) 3.221 1.546 ( -1.721 0.442 -0.054) 1.778 1.575 ( -0.961 -0.673 -0.088) 1.177 1.614 ( -0.044 -0.696 0.429) 0.819 2.241 ( 2.060 6.388 -0.379) 6.723 2.279 ( 1.763 4.772 -0.961) 5.177 2.454 ( -0.703 6.623 2.114) 6.988 2.617 ( -3.675 -2.111 -0.363) 4.254 2.683 ( -1.191 6.429 -0.795) 6.587 2.735 ( -1.679 8.345 0.986) 8.569 2.959 ( 0.025 -0.578 -4.749) 4.784 2.984 ( -0.105 -0.820 -4.372) 4.450 3.443 ( 0.943 0.029 1.833) 2.062 3.587 ( -1.418 0.725 5.602) 5.824 3.631 ( 0.577 -5.516 -2.737) 6.185 3.779 ( -1.840 -5.011 3.432) 6.346 4.135 ( 2.127 2.124 -0.679) 3.081 4.179 ( 1.844 0.267 -1.248) 2.242 4.337 ( -1.202 1.735 -2.037) 2.933 4.380 ( -1.435 0.313 -2.045) 2.518 ======================= Grid point 107 (43/96) ======================= q-point: ( 0.33 0.40 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.783 ( 2.234 3.068 -2.126) 4.350 0.847 ( 3.395 2.327 -1.043) 4.246 0.860 ( -0.431 1.430 -1.904) 2.420 0.911 ( 0.246 -1.100 0.242) 1.153 0.948 ( -0.778 0.723 0.442) 1.151 0.970 ( -0.482 2.210 -0.082) 2.263 1.006 ( 1.272 -0.487 -0.885) 1.625 1.045 ( 1.524 2.622 -1.436) 3.356 1.082 ( 0.254 0.382 -0.853) 0.968 1.118 ( 1.175 1.595 -1.673) 2.593 1.150 ( -2.101 2.787 -1.510) 3.803 1.195 ( -1.197 3.396 -1.091) 3.762 1.201 ( -1.532 -1.132 0.749) 2.047 1.314 ( 1.458 -1.728 -2.429) 3.319 1.347 ( -3.120 -3.033 -1.192) 4.512 1.396 ( -1.656 -2.036 -2.069) 3.342 1.505 ( -0.070 1.882 0.014) 1.883 1.527 ( 0.966 -1.269 0.948) 1.856 1.562 ( -0.137 -0.870 -1.348) 1.610 1.606 ( -0.750 -1.552 0.130) 1.729 2.299 ( 3.670 4.746 0.048) 6.000 2.323 ( 2.626 3.946 -0.545) 4.771 2.431 ( -1.586 5.439 2.025) 6.017 2.523 ( -5.488 -0.873 0.456) 5.576 2.659 ( -0.836 8.064 0.043) 8.107 2.694 ( -2.166 9.086 1.280) 9.428 2.963 ( 0.362 -0.643 -4.732) 4.789 2.980 ( -0.323 -0.472 -4.579) 4.615 3.470 ( 1.796 -0.393 2.771) 3.326 3.552 ( -2.039 0.164 5.187) 5.576 3.649 ( 1.331 -5.186 -1.247) 5.498 3.733 ( -2.626 -4.848 2.308) 5.977 4.189 ( 3.091 1.962 -0.972) 3.788 4.226 ( 2.803 0.370 -1.322) 3.121 4.303 ( -2.214 1.673 -1.598) 3.202 4.340 ( -2.509 0.314 -1.766) 3.084 ======================= Grid point 108 (44/96) ======================= q-point: (-0.50 0.40 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.830 ( -2.211 2.309 -1.965) 3.753 0.830 ( 2.211 2.309 -1.965) 3.753 0.902 ( -1.512 0.208 0.725) 1.690 0.902 ( 1.512 0.208 0.725) 1.690 0.952 ( -1.179 2.650 -0.634) 2.969 0.952 ( 1.179 2.650 -0.634) 2.969 1.040 ( -3.078 2.072 -1.057) 3.858 1.040 ( 3.078 2.072 -1.057) 3.858 1.088 ( -0.705 0.768 -0.004) 1.042 1.088 ( 0.705 0.768 -0.004) 1.042 1.164 ( -1.710 4.571 -1.853) 5.220 1.164 ( 1.710 4.571 -1.853) 5.220 1.256 ( -5.197 -4.607 -0.896) 7.003 1.256 ( 5.197 -4.607 -0.896) 7.003 1.355 ( -2.323 -1.467 -2.156) 3.493 1.355 ( 2.323 -1.467 -2.156) 3.493 1.518 ( -1.242 0.585 -0.249) 1.395 1.518 ( 1.242 0.585 -0.249) 1.395 1.584 ( -1.499 -1.936 -0.238) 2.460 1.584 ( 1.499 -1.936 -0.238) 2.460 2.360 ( -1.033 4.671 -0.393) 4.800 2.360 ( 1.033 4.671 -0.393) 4.800 2.423 ( -3.282 1.150 1.741) 3.889 2.423 ( 3.282 1.150 1.741) 3.889 2.661 ( -1.013 9.360 1.005) 9.468 2.661 ( 1.013 9.360 1.005) 9.468 2.971 ( -0.481 -0.455 -4.694) 4.740 2.971 ( 0.481 -0.455 -4.694) 4.740 3.510 ( -2.165 -0.390 4.095) 4.648 3.510 ( 2.165 -0.390 4.095) 4.648 3.684 ( -2.230 -4.883 0.626) 5.405 3.684 ( 2.230 -4.883 0.626) 5.405 4.249 ( -2.818 1.840 -1.341) 3.623 4.249 ( 2.818 1.840 -1.341) 3.623 4.286 ( -2.802 0.295 -1.398) 3.145 4.286 ( 2.802 0.295 -1.398) 3.145 ======================= Grid point 112 (45/96) ======================= q-point: ( 0.00 -0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.793 ( 0.000 -2.513 -1.061) 2.728 0.793 ( 0.000 2.513 -1.061) 2.728 0.819 ( 0.000 -3.999 -1.504) 4.272 0.819 ( 0.000 3.999 -1.504) 4.272 0.954 ( 0.000 -0.702 -0.499) 0.862 0.954 ( 0.000 0.702 -0.499) 0.862 1.029 ( 0.000 -2.485 1.454) 2.879 1.029 ( 0.000 2.485 1.454) 2.879 1.156 ( 0.000 -0.974 -1.332) 1.650 1.156 ( 0.000 0.974 -1.332) 1.650 1.181 ( 0.000 -5.067 -4.847) 7.012 1.181 ( 0.000 5.067 -4.847) 7.012 1.257 ( 0.000 -3.350 -0.435) 3.378 1.257 ( 0.000 3.350 -0.435) 3.378 1.404 ( 0.000 -0.721 -1.768) 1.910 1.404 ( 0.000 0.721 -1.768) 1.910 1.522 ( 0.000 -2.928 -0.688) 3.007 1.522 ( 0.000 2.928 -0.688) 3.007 1.595 ( 0.000 -0.230 1.043) 1.068 1.595 ( 0.000 0.230 1.043) 1.068 2.310 ( 0.000 -0.785 -1.421) 1.623 2.310 ( 0.000 0.785 -1.421) 1.623 2.573 ( 0.000 -4.504 1.038) 4.622 2.573 ( 0.000 4.504 1.038) 4.622 2.856 ( 0.000 -8.058 -2.360) 8.397 2.856 ( 0.000 8.058 -2.360) 8.397 2.906 ( 0.000 -6.151 -1.021) 6.235 2.906 ( 0.000 6.151 -1.021) 6.235 3.505 ( 0.000 -5.480 -1.843) 5.782 3.505 ( 0.000 5.480 -1.843) 5.782 3.679 ( 0.000 -5.725 4.848) 7.502 3.679 ( 0.000 5.725 4.848) 7.502 4.149 ( 0.000 -1.187 -1.062) 1.593 4.149 ( 0.000 1.187 -1.062) 1.593 4.383 ( 0.000 -1.282 -2.461) 2.775 4.383 ( 0.000 1.282 -2.461) 2.775 ======================= Grid point 114 (46/96) ======================= q-point: ( 0.17 -0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.806 ( 1.389 -1.509 -1.554) 2.573 0.806 ( 1.389 1.509 -1.554) 2.573 0.843 ( 2.219 -1.417 -0.720) 2.730 0.843 ( 2.219 1.417 -0.720) 2.730 0.953 ( -0.007 -0.348 -0.858) 0.926 0.953 ( -0.007 0.348 -0.858) 0.926 1.032 ( 0.234 -2.557 1.317) 2.885 1.032 ( 0.234 2.557 1.317) 2.885 1.132 ( -1.679 -3.443 -0.836) 3.920 1.132 ( -1.679 3.443 -0.836) 3.920 1.195 ( 1.202 -3.487 -4.459) 5.786 1.195 ( 1.202 3.487 -4.459) 5.786 1.276 ( 1.271 -4.405 -0.857) 4.664 1.276 ( 1.271 4.405 -0.857) 4.664 1.372 ( -3.143 -1.824 -1.697) 4.010 1.372 ( -3.143 1.824 -1.697) 4.010 1.529 ( 0.519 -2.420 -0.573) 2.541 1.529 ( 0.519 2.420 -0.573) 2.541 1.580 ( -1.287 -1.848 0.576) 2.325 1.580 ( -1.287 1.848 0.576) 2.325 2.321 ( 1.194 -1.010 -1.049) 1.883 2.321 ( 1.194 1.010 -1.049) 1.883 2.553 ( -2.053 -3.663 0.970) 4.310 2.553 ( -2.053 3.663 0.970) 4.310 2.853 ( -0.240 -8.354 -2.171) 8.634 2.853 ( -0.240 8.354 -2.171) 8.634 2.899 ( -0.629 -6.776 -0.837) 6.857 2.899 ( -0.629 6.776 -0.837) 6.857 3.512 ( 0.669 -5.454 -1.315) 5.650 3.512 ( 0.669 5.454 -1.315) 5.650 3.662 ( -1.658 -5.641 4.538) 7.427 3.662 ( -1.658 5.641 4.538) 7.427 4.170 ( 1.960 -1.105 -1.091) 2.500 4.170 ( 1.960 1.105 -1.091) 2.500 4.369 ( -1.332 -1.200 -2.276) 2.898 4.369 ( -1.332 1.200 -2.276) 2.898 ======================= Grid point 116 (47/96) ======================= q-point: ( 0.33 -0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.841 ( 1.885 -2.572 -1.506) 3.526 0.841 ( 1.885 2.572 -1.506) 3.526 0.883 ( 0.897 -1.179 -0.128) 1.487 0.883 ( 0.897 1.179 -0.128) 1.487 0.967 ( 1.962 -1.787 -1.324) 2.966 0.967 ( 1.962 1.787 -1.324) 2.966 1.035 ( -0.132 -2.895 0.919) 3.041 1.035 ( -0.132 2.895 0.919) 3.041 1.111 ( 0.129 -3.082 -0.093) 3.086 1.111 ( 0.129 3.082 -0.093) 3.086 1.220 ( 0.426 -3.903 -3.572) 5.308 1.220 ( 0.426 3.903 -3.572) 5.308 1.277 ( -2.157 -2.153 -1.315) 3.319 1.277 ( -2.157 2.153 -1.315) 3.319 1.307 ( -1.579 -4.752 -1.931) 5.367 1.307 ( -1.579 4.752 -1.931) 5.367 1.537 ( 0.330 -1.340 -0.498) 1.467 1.537 ( 0.330 1.340 -0.498) 1.467 1.556 ( -0.981 -2.743 -0.245) 2.923 1.556 ( -0.981 2.743 -0.245) 2.923 2.357 ( 2.471 -0.918 -0.236) 2.646 2.357 ( 2.471 0.918 -0.236) 2.646 2.495 ( -3.731 -1.780 0.774) 4.206 2.495 ( -3.731 1.780 0.774) 4.206 2.853 ( 0.352 -8.895 -1.556) 9.037 2.853 ( 0.352 8.895 -1.556) 9.037 2.884 ( -0.902 -8.029 -0.682) 8.108 2.884 ( -0.902 8.029 -0.682) 8.108 3.533 ( 1.528 -5.341 0.109) 5.557 3.533 ( 1.528 5.341 0.109) 5.557 3.619 ( -2.455 -5.416 3.558) 6.930 3.619 ( -2.455 5.416 3.558) 6.930 4.220 ( 2.931 -0.956 -1.207) 3.311 4.220 ( 2.931 0.956 -1.207) 3.311 4.332 ( -2.373 -1.010 -1.858) 3.179 4.332 ( -2.373 1.010 -1.858) 3.179 ======================= Grid point 118 (48/96) ======================= q-point: (-0.50 -0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.874 ( -1.324 -2.043 -0.833) 2.573 0.874 ( 1.319 -2.042 -0.833) 2.570 0.874 ( -1.319 2.042 -0.833) 2.570 0.874 ( 1.324 2.043 -0.833) 2.573 1.015 ( -1.983 -2.946 -0.219) 3.558 1.015 ( 1.976 -2.945 -0.219) 3.553 1.015 ( -1.976 2.945 -0.219) 3.553 1.015 ( 1.983 2.946 -0.219) 3.558 1.157 ( -4.219 -4.778 -0.363) 6.384 1.157 ( 3.737 -4.677 -0.363) 5.998 1.157 ( -3.737 4.677 -0.363) 5.998 1.157 ( 4.219 4.778 -0.363) 6.384 1.282 ( -1.394 -5.281 -2.940) 6.203 1.282 ( 1.275 -5.273 -2.940) 6.170 1.282 ( -1.275 5.273 -2.940) 6.170 1.282 ( 1.394 5.281 -2.940) 6.203 1.543 ( -0.355 -1.768 -0.498) 1.871 1.543 ( 0.352 -1.768 -0.498) 1.870 1.543 ( -0.352 1.768 -0.498) 1.870 1.543 ( 0.355 1.768 -0.498) 1.871 2.419 ( -2.901 -0.982 0.437) 3.093 2.419 ( -2.825 -0.925 0.437) 3.005 2.419 ( 2.825 0.925 0.437) 3.005 2.419 ( 2.901 0.982 0.437) 3.093 2.866 ( -0.864 -8.883 -0.931) 8.973 2.866 ( 0.864 -8.883 -0.931) 8.973 2.866 ( -0.864 8.883 -0.931) 8.973 2.866 ( 0.864 8.883 -0.931) 8.973 3.571 ( -2.292 -5.295 1.946) 6.088 3.571 ( 2.280 -5.293 1.946) 6.083 3.571 ( -2.280 5.293 1.946) 6.083 3.571 ( 2.292 5.295 1.946) 6.088 4.279 ( -2.934 -0.930 -1.458) 3.406 4.279 ( -2.579 0.613 -1.458) 3.026 4.279 ( 2.579 -0.613 -1.458) 3.026 4.279 ( 2.934 0.930 -1.458) 3.406 ======================= Grid point 154 (49/96) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.369 ( 0.000 0.000 9.446) 9.446 0.522 ( 0.000 0.000 10.063) 10.063 0.723 ( 0.000 0.000 -5.194) 5.194 0.757 ( 0.000 0.000 0.266) 0.266 0.869 ( 0.000 0.000 4.371) 4.371 0.927 ( 0.000 0.000 5.213) 5.213 0.999 ( 0.000 0.000 -0.099) 0.099 1.075 ( 0.000 0.000 -1.333) 1.333 1.095 ( 0.000 0.000 1.034) 1.034 1.110 ( 0.000 0.000 3.824) 3.824 1.111 ( 0.000 0.000 -2.070) 2.070 1.122 ( 0.000 0.000 5.143) 5.143 1.255 ( 0.000 0.000 0.843) 0.843 1.324 ( 0.000 0.000 0.222) 0.222 1.357 ( 0.000 0.000 -4.248) 4.248 1.376 ( 0.000 0.000 -0.200) 0.200 1.488 ( 0.000 0.000 1.161) 1.161 1.530 ( 0.000 0.000 -2.713) 2.713 1.531 ( 0.000 0.000 3.434) 3.434 1.603 ( 0.000 0.000 0.269) 0.269 1.885 ( 0.000 0.000 4.043) 4.043 1.933 ( 0.000 0.000 1.805) 1.805 1.948 ( 0.000 0.000 5.053) 5.053 2.304 ( 0.000 0.000 -0.729) 0.729 2.434 ( 0.000 0.000 -12.741) 12.741 2.523 ( 0.000 0.000 -8.853) 8.853 2.620 ( 0.000 0.000 3.777) 3.777 2.774 ( 0.000 0.000 -3.058) 3.058 3.556 ( 0.000 0.000 5.931) 5.931 3.795 ( 0.000 0.000 -4.021) 4.021 3.803 ( 0.000 0.000 1.802) 1.802 3.902 ( 0.000 0.000 -2.572) 2.572 4.031 ( 0.000 0.000 2.403) 2.403 4.136 ( 0.000 0.000 -2.152) 2.152 4.144 ( 0.000 0.000 4.073) 4.073 4.263 ( 0.000 0.000 -1.233) 1.233 ======================= Grid point 155 (50/96) ======================= q-point: ( 0.17 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.358 ( 0.706 0.000 9.403) 9.429 0.554 ( 3.088 0.000 8.786) 9.313 0.702 ( -1.906 0.000 -5.997) 6.293 0.772 ( 1.231 0.000 0.548) 1.348 0.830 ( -2.618 0.000 4.532) 5.234 0.964 ( -1.911 0.000 -0.308) 1.936 1.008 ( 3.374 0.000 2.661) 4.297 1.027 ( -3.116 0.000 0.735) 3.202 1.077 ( -0.463 0.000 -2.168) 2.217 1.090 ( -1.010 0.000 -2.727) 2.908 1.157 ( 5.288 0.000 10.316) 11.593 1.180 ( 3.103 0.000 1.833) 3.604 1.257 ( -0.462 0.000 0.717) 0.853 1.283 ( -1.923 0.000 0.283) 1.944 1.339 ( -1.608 0.000 -3.436) 3.793 1.424 ( -1.575 0.000 1.900) 2.468 1.450 ( 3.129 0.000 -2.831) 4.220 1.542 ( 1.068 0.000 2.882) 3.074 1.579 ( 1.939 0.000 -2.053) 2.823 1.604 ( 0.118 0.000 0.270) 0.295 1.815 ( -3.525 0.000 7.503) 8.289 1.893 ( -2.753 0.000 2.574) 3.769 2.049 ( 4.604 0.000 0.178) 4.608 2.278 ( -2.574 0.000 -3.980) 4.740 2.451 ( 2.068 0.000 -6.654) 6.968 2.560 ( 3.117 0.000 -8.308) 8.873 2.628 ( 0.532 0.000 0.859) 1.010 2.770 ( -0.740 0.000 -3.497) 3.574 3.569 ( 1.223 0.000 5.484) 5.619 3.752 ( -2.507 0.000 -0.386) 2.536 3.839 ( 1.818 0.000 -1.558) 2.394 3.902 ( -0.046 0.000 -2.596) 2.596 4.014 ( -1.688 0.000 1.968) 2.593 4.047 ( -4.267 0.000 1.341) 4.473 4.197 ( 1.415 0.000 0.992) 1.728 4.253 ( -0.927 0.000 -0.852) 1.259 ======================= Grid point 156 (51/96) ======================= q-point: ( 0.33 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.439 ( 6.849 0.000 3.774) 7.820 0.635 ( 4.817 0.000 6.370) 7.987 0.659 ( -2.595 0.000 -4.938) 5.578 0.779 ( -1.785 0.000 3.995) 4.376 0.781 ( -0.952 0.000 2.555) 2.726 0.889 ( -4.631 0.000 -0.629) 4.673 0.988 ( -0.345 0.000 -1.974) 2.003 1.060 ( -2.081 0.000 -4.043) 4.548 1.068 ( 2.453 0.000 1.253) 2.755 1.100 ( 1.530 0.000 -0.934) 1.793 1.231 ( -0.657 0.000 1.570) 1.702 1.232 ( 2.160 0.000 0.564) 2.233 1.245 ( -1.096 0.000 1.398) 1.776 1.297 ( 5.877 0.000 6.868) 9.040 1.303 ( -1.893 0.000 -1.865) 2.657 1.405 ( -0.138 0.000 0.570) 0.587 1.514 ( 2.589 0.000 -2.066) 3.312 1.568 ( 1.380 0.000 1.876) 2.329 1.591 ( -0.655 0.000 -2.544) 2.627 1.604 ( -0.267 0.000 0.440) 0.514 1.766 ( -1.390 0.000 8.822) 8.931 1.825 ( -3.765 0.000 6.592) 7.591 2.111 ( 2.286 0.000 -1.011) 2.500 2.216 ( -3.323 0.000 -4.018) 5.214 2.514 ( 4.050 0.000 -3.487) 5.345 2.618 ( 2.305 0.000 -5.101) 5.598 2.629 ( -0.464 0.000 -3.969) 3.996 2.734 ( -2.923 0.000 -3.872) 4.851 3.602 ( 2.123 0.000 4.279) 4.776 3.701 ( -2.651 0.000 1.042) 2.848 3.870 ( 1.292 0.000 -2.163) 2.519 3.899 ( -0.275 0.000 -2.607) 2.622 3.975 ( -1.510 0.000 1.325) 2.009 3.992 ( -1.778 0.000 0.389) 1.820 4.207 ( 0.026 0.000 1.145) 1.146 4.232 ( -1.136 0.000 -0.234) 1.159 ======================= Grid point 157 (52/96) ======================= q-point: (-0.50 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.576 ( -6.066 0.000 -1.140) 6.173 0.576 ( 6.066 0.000 -1.140) 6.173 0.727 ( -4.179 0.000 4.612) 6.224 0.727 ( 4.179 0.000 4.612) 6.224 0.799 ( -3.734 0.000 0.920) 3.846 0.799 ( 3.734 0.000 0.920) 3.846 1.013 ( -2.340 0.000 -4.279) 4.877 1.013 ( 2.340 0.000 -4.279) 4.877 1.105 ( -1.054 0.000 0.596) 1.211 1.105 ( 1.054 0.000 0.596) 1.211 1.226 ( -0.504 0.000 1.057) 1.171 1.226 ( 0.504 0.000 1.057) 1.171 1.268 ( -1.684 0.000 -0.529) 1.765 1.268 ( 1.684 0.000 -0.529) 1.765 1.389 ( -2.492 0.000 2.235) 3.347 1.389 ( 2.492 0.000 2.235) 3.347 1.559 ( -2.227 0.000 -1.916) 2.938 1.559 ( 2.227 0.000 -1.916) 2.938 1.592 ( -0.960 0.000 0.982) 1.373 1.592 ( 0.960 0.000 0.982) 1.373 1.767 ( -1.636 0.000 9.468) 9.609 1.767 ( 1.636 0.000 9.468) 9.609 2.157 ( -2.586 0.000 -1.955) 3.242 2.157 ( 2.586 0.000 -1.955) 3.242 2.591 ( -3.171 0.000 -3.490) 4.716 2.591 ( 3.171 0.000 -3.490) 4.716 2.670 ( -3.009 0.000 -4.747) 5.620 2.670 ( 3.009 0.000 -4.747) 5.620 3.649 ( -2.571 0.000 2.666) 3.704 3.649 ( 2.571 0.000 2.666) 3.704 3.890 ( -0.727 0.000 -2.490) 2.594 3.890 ( 0.727 0.000 -2.490) 2.594 3.967 ( -0.624 0.000 0.339) 0.710 3.967 ( 0.624 0.000 0.339) 0.710 4.213 ( -0.672 0.000 0.565) 0.878 4.213 ( 0.672 0.000 0.565) 0.878 ======================= Grid point 161 (53/96) ======================= q-point: ( 0.00 0.10 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.423 ( 0.000 -5.909 11.365) 12.809 0.444 ( 0.000 6.218 7.706) 9.901 0.757 ( 0.000 2.317 -5.597) 6.057 0.774 ( 0.000 0.218 -2.455) 2.465 0.869 ( 0.000 -0.200 5.821) 5.825 0.980 ( 0.000 -3.421 -2.308) 4.127 1.004 ( 0.000 4.275 -0.534) 4.308 1.066 ( 0.000 1.952 0.037) 1.953 1.072 ( 0.000 -1.875 -3.662) 4.115 1.107 ( 0.000 1.067 2.724) 2.925 1.123 ( 0.000 3.327 0.939) 3.457 1.229 ( 0.000 7.939 8.300) 11.486 1.274 ( 0.000 -3.485 -1.930) 3.984 1.302 ( 0.000 2.561 2.148) 3.343 1.360 ( 0.000 -0.564 -1.791) 1.877 1.399 ( 0.000 0.546 -0.012) 0.546 1.472 ( 0.000 -1.356 1.689) 2.166 1.506 ( 0.000 -0.559 3.185) 3.233 1.529 ( 0.000 -4.690 2.172) 5.168 1.570 ( 0.000 2.512 -2.378) 3.459 1.946 ( 0.000 4.090 0.192) 4.094 1.949 ( 0.000 1.536 1.123) 1.903 1.998 ( 0.000 4.523 5.953) 7.476 2.327 ( 0.000 3.015 -0.197) 3.021 2.465 ( 0.000 3.093 -12.440) 12.819 2.545 ( 0.000 2.263 -8.445) 8.743 2.613 ( 0.000 -0.392 3.764) 3.785 2.768 ( 0.000 -0.459 -3.146) 3.179 3.657 ( 0.000 7.219 1.749) 7.428 3.790 ( 0.000 -0.726 -2.397) 2.505 3.806 ( 0.000 0.137 1.250) 1.258 3.833 ( 0.000 -5.022 0.685) 5.069 4.067 ( 0.000 1.807 0.469) 1.866 4.115 ( 0.000 -1.653 -0.967) 1.915 4.181 ( 0.000 3.487 2.275) 4.163 4.264 ( 0.000 0.144 -1.036) 1.046 ======================= Grid point 162 (54/96) ======================= q-point: ( 0.17 0.10 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.414 ( 1.082 2.977 7.584) 8.219 0.505 ( 4.361 -0.768 8.360) 9.460 0.724 ( -2.713 1.593 -5.104) 5.996 0.779 ( 0.247 -0.342 -1.946) 1.991 0.846 ( -2.107 0.618 5.418) 5.846 0.954 ( -1.823 -0.950 -1.555) 2.578 1.012 ( -4.178 -0.734 -1.004) 4.359 1.045 ( 1.315 -1.482 -1.925) 2.762 1.064 ( 0.678 3.296 0.296) 3.378 1.093 ( 0.601 2.022 0.455) 2.158 1.188 ( 3.404 1.039 -0.082) 3.560 1.253 ( 2.062 6.001 8.418) 10.542 1.259 ( -0.677 -1.713 -1.833) 2.598 1.298 ( -0.513 2.807 1.505) 3.226 1.339 ( -0.947 0.733 -0.561) 1.322 1.424 ( -0.157 -0.259 2.458) 2.476 1.459 ( 0.920 -1.100 -0.620) 1.563 1.519 ( 1.404 -0.358 1.964) 2.440 1.542 ( 1.119 -3.683 2.017) 4.345 1.595 ( 1.369 1.084 -1.954) 2.620 1.880 ( -2.736 4.351 4.275) 6.686 1.950 ( -2.123 5.517 2.038) 6.253 2.067 ( 4.571 1.341 0.717) 4.817 2.308 ( -1.931 3.434 -2.015) 4.425 2.465 ( 0.637 1.731 -7.282) 7.512 2.567 ( 1.941 1.218 -7.820) 8.149 2.624 ( 0.695 -0.147 0.652) 0.964 2.755 ( -1.520 -1.157 -3.164) 3.696 3.660 ( 0.247 6.591 1.888) 6.860 3.760 ( -1.923 0.580 -0.396) 2.047 3.825 ( 0.766 -1.846 -0.267) 2.017 3.831 ( -0.148 -4.461 0.464) 4.488 4.054 ( -1.740 1.235 0.510) 2.194 4.071 ( -1.814 2.622 -0.276) 3.201 4.206 ( 0.880 1.175 1.138) 1.857 4.255 ( -0.808 0.283 -0.844) 1.202 ======================= Grid point 163 (55/96) ======================= q-point: ( 0.33 0.10 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.481 ( 5.376 3.660 2.371) 6.922 0.599 ( 4.675 -0.829 5.007) 6.900 0.672 ( -2.292 0.557 -3.265) 4.028 0.766 ( -2.079 -1.438 1.107) 2.759 0.805 ( -1.188 2.107 3.191) 4.004 0.900 ( -4.102 0.824 -0.245) 4.191 0.954 ( -0.660 -2.313 -1.047) 2.623 1.021 ( -2.280 -2.147 -2.345) 3.913 1.111 ( 2.417 2.406 0.537) 3.453 1.127 ( 2.191 1.711 -0.517) 2.827 1.218 ( 0.142 -0.489 -0.666) 0.838 1.237 ( -1.135 -0.215 -0.109) 1.160 1.282 ( 0.249 1.737 1.000) 2.020 1.293 ( -0.500 0.714 0.543) 1.027 1.365 ( 3.232 4.641 3.978) 6.914 1.408 ( -0.578 0.505 1.159) 1.391 1.499 ( 2.656 -2.072 2.188) 4.017 1.552 ( 1.479 -0.426 0.014) 1.539 1.564 ( 0.974 -2.232 1.819) 3.040 1.606 ( -0.378 0.952 -1.928) 2.183 1.842 ( -1.148 5.795 6.064) 8.466 1.892 ( -3.296 6.508 5.339) 9.040 2.141 ( 3.041 2.423 -1.270) 4.091 2.256 ( -3.058 4.049 -2.872) 5.831 2.507 ( 3.557 -0.476 -3.164) 4.784 2.606 ( 1.809 -0.311 -6.608) 6.858 2.627 ( -0.613 0.102 -2.750) 2.819 2.705 ( -3.435 -2.295 -2.994) 5.102 3.668 ( 0.680 4.955 2.051) 5.406 3.722 ( -1.878 1.737 0.646) 2.639 3.825 ( -0.158 -4.677 0.225) 4.685 3.832 ( -0.176 -2.837 -0.513) 2.888 4.027 ( -0.255 3.164 0.041) 3.175 4.053 ( -0.706 4.231 -1.268) 4.473 4.208 ( -0.168 0.203 0.979) 1.014 4.235 ( -1.185 0.399 -0.445) 1.328 ======================= Grid point 164 (56/96) ======================= q-point: (-0.50 0.10 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.590 ( -4.768 1.810 -1.650) 5.361 0.590 ( 4.768 1.810 -1.650) 5.361 0.704 ( -4.113 -1.090 3.226) 5.340 0.704 ( 4.113 -1.090 3.226) 5.340 0.821 ( -3.008 1.378 1.483) 3.625 0.821 ( 3.008 1.378 1.483) 3.625 0.974 ( -2.111 -2.509 -2.138) 3.914 0.974 ( 2.111 -2.509 -2.138) 3.914 1.146 ( -0.675 1.748 -0.011) 1.874 1.146 ( 0.675 1.748 -0.011) 1.874 1.221 ( -0.415 0.004 -0.312) 0.519 1.221 ( 0.415 0.004 -0.312) 0.519 1.284 ( -0.206 1.118 0.985) 1.504 1.284 ( 0.206 1.118 0.985) 1.504 1.402 ( -0.530 0.933 0.973) 1.449 1.402 ( 0.530 0.933 0.973) 1.449 1.553 ( -1.861 -1.316 1.811) 2.911 1.553 ( 1.861 -1.316 1.811) 2.911 1.585 ( -1.238 0.537 -0.630) 1.489 1.585 ( 1.238 0.537 -0.630) 1.489 1.841 ( -1.366 6.732 7.326) 10.042 1.841 ( 1.366 6.732 7.326) 10.042 2.197 ( -2.873 3.728 -1.858) 5.060 2.197 ( 2.873 3.728 -1.858) 5.060 2.587 ( -3.753 -0.546 -3.518) 5.173 2.587 ( 3.753 -0.546 -3.518) 5.173 2.642 ( -2.274 -1.744 -4.239) 5.117 2.642 ( 2.274 -1.744 -4.239) 5.117 3.689 ( -1.424 3.156 1.587) 3.809 3.689 ( 1.424 3.156 1.587) 3.809 3.826 ( -0.244 -3.975 -0.298) 3.994 3.826 ( 0.244 -3.975 -0.298) 3.994 4.037 ( -0.871 4.418 -1.006) 4.614 4.037 ( 0.871 4.418 -1.006) 4.614 4.214 ( -0.805 0.136 0.302) 0.870 4.214 ( 0.805 0.136 0.302) 0.870 ======================= Grid point 168 (57/96) ======================= q-point: ( 0.00 0.20 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.395 ( 0.000 4.312 3.735) 5.705 0.572 ( 0.000 5.252 5.029) 7.272 0.738 ( 0.000 -3.041 -7.027) 7.657 0.805 ( 0.000 2.002 -4.711) 5.119 0.877 ( 0.000 1.813 5.036) 5.353 0.914 ( 0.000 -1.754 -0.471) 1.816 0.981 ( 0.000 -3.796 -2.582) 4.591 1.106 ( 0.000 3.349 -2.445) 4.147 1.126 ( 0.000 0.631 1.181) 1.339 1.163 ( 0.000 -0.598 -0.240) 0.644 1.172 ( 0.000 5.500 -0.737) 5.549 1.198 ( 0.000 -3.505 -1.730) 3.908 1.328 ( 0.000 -2.203 -0.793) 2.341 1.336 ( 0.000 0.734 1.715) 1.866 1.373 ( 0.000 -2.140 0.109) 2.143 1.397 ( 0.000 1.476 4.330) 4.575 1.462 ( 0.000 1.160 -0.445) 1.242 1.473 ( 0.000 4.193 6.228) 7.508 1.516 ( 0.000 0.582 -0.388) 0.699 1.610 ( 0.000 0.894 0.100) 0.900 2.003 ( 0.000 4.019 -0.101) 4.020 2.006 ( 0.000 2.094 0.164) 2.100 2.143 ( 0.000 9.242 4.808) 10.418 2.437 ( 0.000 7.163 0.766) 7.204 2.563 ( 0.000 6.125 -11.206) 12.771 2.611 ( 0.000 0.308 3.146) 3.161 2.615 ( 0.000 4.096 -6.644) 7.805 2.765 ( 0.000 0.581 -3.837) 3.881 3.707 ( 0.000 -6.263 2.404) 6.708 3.744 ( 0.000 -0.863 -0.960) 1.291 3.776 ( 0.000 -1.413 1.666) 2.184 3.829 ( 0.000 3.221 -0.502) 3.260 4.088 ( 0.000 -0.717 0.744) 1.033 4.095 ( 0.000 1.172 -0.228) 1.194 4.262 ( 0.000 3.751 -0.580) 3.795 4.270 ( 0.000 0.428 -0.875) 0.974 ======================= Grid point 169 (58/96) ======================= q-point: ( 0.17 0.20 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.452 ( 5.149 4.188 2.668) 7.153 0.586 ( 1.466 5.242 4.718) 7.203 0.728 ( -1.088 -1.940 -5.725) 6.142 0.784 ( -1.190 2.615 -3.062) 4.199 0.869 ( -0.871 2.051 4.194) 4.749 0.925 ( 0.072 -1.299 -1.452) 1.950 0.959 ( -1.463 -3.479 -2.526) 4.542 1.066 ( -3.982 2.875 -1.684) 5.192 1.125 ( 0.013 0.598 0.600) 0.847 1.150 ( -0.180 2.948 0.737) 3.045 1.177 ( 0.211 -2.241 -1.496) 2.703 1.219 ( 1.382 -1.978 0.104) 2.415 1.303 ( -1.000 -0.096 1.149) 1.526 1.337 ( -1.461 0.249 -0.708) 1.643 1.365 ( 1.475 -2.289 0.426) 2.756 1.440 ( -1.689 0.060 -0.610) 1.797 1.454 ( 3.274 0.646 3.565) 4.883 1.491 ( 1.724 4.163 5.015) 6.742 1.539 ( 1.630 1.154 0.035) 1.998 1.614 ( 0.310 0.309 -0.427) 0.612 1.975 ( -0.353 5.328 2.059) 5.723 2.072 ( 3.339 3.275 -2.105) 5.129 2.137 ( 0.019 8.324 5.432) 9.940 2.421 ( -1.617 7.041 0.693) 7.258 2.529 ( -1.963 4.038 -5.376) 7.004 2.620 ( 0.497 3.385 -5.589) 6.553 2.636 ( 1.273 1.867 -2.993) 3.750 2.738 ( -2.686 0.156 -3.647) 4.532 3.710 ( 0.338 -5.815 2.148) 6.208 3.738 ( -0.415 -0.374 -0.427) 0.703 3.772 ( -0.546 -1.681 1.591) 2.378 3.820 ( -0.898 2.743 -0.305) 2.902 4.078 ( -0.240 1.044 0.602) 1.229 4.108 ( 0.902 1.261 -0.701) 1.701 4.247 ( -1.261 1.939 -0.263) 2.328 4.270 ( -0.368 1.539 -1.107) 1.932 ======================= Grid point 170 (59/96) ======================= q-point: ( 0.33 0.20 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 184 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.566 ( 5.753 4.792 0.029) 7.488 0.635 ( 3.551 3.539 3.508) 6.119 0.701 ( -1.440 1.948 -3.875) 4.569 0.761 ( -1.608 2.210 -0.718) 2.825 0.852 ( -0.858 2.524 2.631) 3.745 0.902 ( -0.866 -0.728 -0.953) 1.479 0.933 ( -2.515 -0.107 -0.927) 2.683 0.979 ( -3.836 -0.564 -1.882) 4.310 1.131 ( 0.609 -0.812 0.400) 1.091 1.144 ( -0.109 -0.788 0.518) 0.949 1.193 ( 1.040 -1.136 -0.468) 1.610 1.234 ( -0.103 -1.331 0.261) 1.360 1.291 ( -0.096 0.470 0.780) 0.916 1.326 ( 0.432 0.680 0.416) 0.907 1.391 ( 0.801 -2.142 0.024) 2.287 1.406 ( -1.443 -0.668 0.292) 1.617 1.503 ( 1.721 -1.394 1.898) 2.917 1.522 ( 1.027 2.179 2.454) 3.439 1.573 ( 1.923 1.986 0.685) 2.848 1.618 ( -0.043 0.002 -1.049) 1.050 1.987 ( 1.372 8.314 4.032) 9.342 2.073 ( -2.144 9.896 3.228) 10.627 2.199 ( 5.012 3.494 0.226) 6.114 2.372 ( -3.333 6.604 -0.020) 7.398 2.515 ( 0.889 1.576 -1.722) 2.498 2.626 ( -0.549 0.706 -2.500) 2.656 2.646 ( -0.348 2.547 -6.860) 7.326 2.672 ( -2.911 0.972 -4.370) 5.340 3.720 ( 0.616 -4.520 1.546) 4.817 3.734 ( 0.130 0.483 0.374) 0.625 3.755 ( -0.875 -1.832 1.604) 2.587 3.794 ( -1.688 1.346 0.168) 2.165 4.089 ( 1.329 2.604 -0.032) 2.924 4.127 ( 0.788 2.813 -1.617) 3.339 4.220 ( -1.138 0.955 0.156) 1.494 4.251 ( -1.460 1.218 -1.110) 2.202 ======================= Grid point 171 (60/96) ======================= q-point: (-0.50 0.20 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.658 ( -3.302 4.397 -2.557) 6.065 0.658 ( 3.302 4.397 -2.557) 6.065 0.712 ( -3.446 2.351 1.461) 4.420 0.712 ( 3.446 2.351 1.461) 4.420 0.858 ( -2.453 2.549 1.518) 3.849 0.858 ( 2.453 2.549 1.518) 3.849 0.926 ( -1.931 -1.852 -1.339) 2.992 0.926 ( 1.931 -1.852 -1.339) 2.992 1.142 ( -0.383 -1.897 0.584) 2.022 1.142 ( 0.383 -1.897 0.584) 2.022 1.215 ( -1.327 -0.827 -0.673) 1.702 1.215 ( 1.327 -0.827 -0.673) 1.702 1.314 ( -1.710 1.307 1.118) 2.425 1.314 ( 1.710 1.307 1.118) 2.425 1.396 ( -0.359 -2.019 0.459) 2.101 1.396 ( 0.359 -2.019 0.459) 2.101 1.525 ( -0.559 -0.737 1.206) 1.520 1.525 ( 0.559 -0.737 1.206) 1.520 1.607 ( -1.205 1.000 -0.350) 1.605 1.607 ( 1.205 1.000 -0.350) 1.605 2.025 ( -2.399 10.394 4.877) 11.729 2.025 ( 2.399 10.394 4.877) 11.729 2.295 ( -4.482 5.246 -0.467) 6.916 2.295 ( 4.482 5.246 -0.467) 6.916 2.564 ( -3.787 -1.025 -0.615) 3.971 2.564 ( 3.787 -1.025 -0.615) 3.971 2.650 ( -0.578 2.896 -6.708) 7.329 2.650 ( 0.578 2.896 -6.708) 7.329 3.731 ( -0.563 -1.738 1.268) 2.224 3.731 ( 0.563 -1.738 1.268) 2.224 3.760 ( -1.457 -0.341 0.693) 1.649 3.760 ( 1.457 -0.341 0.693) 1.649 4.121 ( -1.438 3.516 -1.086) 3.951 4.121 ( 1.438 3.516 -1.086) 3.951 4.221 ( -1.250 0.639 -0.482) 1.485 4.221 ( 1.250 0.639 -0.482) 1.485 ======================= Grid point 175 (61/96) ======================= q-point: ( 0.00 0.30 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.566 ( 0.000 10.626 -4.020) 11.361 0.653 ( 0.000 2.899 1.807) 3.416 0.690 ( 0.000 -0.893 -5.623) 5.693 0.828 ( 0.000 0.194 -4.245) 4.249 0.913 ( 0.000 -2.170 -1.963) 2.926 0.921 ( 0.000 2.607 -2.560) 3.654 0.945 ( 0.000 3.966 3.752) 5.459 1.093 ( 0.000 -3.292 1.521) 3.626 1.111 ( 0.000 -4.158 -0.798) 4.234 1.121 ( 0.000 -2.467 -0.351) 2.492 1.184 ( 0.000 1.428 1.385) 1.990 1.255 ( 0.000 0.200 -1.914) 1.924 1.263 ( 0.000 -1.721 -1.309) 2.162 1.322 ( 0.000 -0.160 0.425) 0.454 1.358 ( 0.000 -2.240 1.882) 2.925 1.374 ( 0.000 2.468 -0.823) 2.602 1.487 ( 0.000 -3.818 -2.439) 4.531 1.489 ( 0.000 1.424 -3.072) 3.386 1.610 ( 0.000 3.949 3.446) 5.241 1.616 ( 0.000 0.111 1.429) 1.433 2.079 ( 0.000 5.573 0.733) 5.621 2.114 ( 0.000 6.267 -0.791) 6.317 2.349 ( 0.000 10.064 4.815) 11.157 2.596 ( 0.000 6.970 0.751) 7.010 2.633 ( 0.000 2.738 2.398) 3.639 2.655 ( 0.000 0.842 -3.478) 3.579 2.717 ( 0.000 6.640 -8.760) 10.992 2.817 ( 0.000 4.241 -5.696) 7.101 3.575 ( 0.000 -6.119 3.211) 6.910 3.673 ( 0.000 -4.844 -2.057) 5.263 3.744 ( 0.000 -1.502 4.761) 4.993 3.880 ( 0.000 0.849 -0.890) 1.229 4.087 ( 0.000 0.554 1.067) 1.203 4.118 ( 0.000 0.935 -0.941) 1.326 4.281 ( 0.000 0.613 -1.174) 1.325 4.321 ( 0.000 1.773 -2.209) 2.833 ======================= Grid point 176 (62/96) ======================= q-point: ( 0.17 0.30 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.603 ( 3.622 9.302 -2.965) 10.413 0.667 ( 1.111 2.413 0.428) 2.690 0.714 ( 2.279 1.281 -3.425) 4.309 0.839 ( 0.692 1.829 -3.788) 4.263 0.896 ( -0.259 -1.341 -2.181) 2.573 0.917 ( -0.864 1.816 -1.955) 2.805 0.944 ( -0.426 3.407 2.924) 4.509 1.086 ( -0.741 -3.169 0.693) 3.328 1.108 ( -1.135 -1.666 -1.253) 2.373 1.127 ( 0.520 -3.078 -0.103) 3.123 1.172 ( -1.570 0.832 1.702) 2.461 1.193 ( -2.962 0.440 -0.394) 3.020 1.271 ( -1.302 -2.642 0.806) 3.054 1.294 ( 0.872 -2.143 -1.507) 2.761 1.375 ( -0.124 1.016 -1.055) 1.470 1.419 ( 1.758 -0.634 2.216) 2.899 1.450 ( -0.688 -0.110 -3.476) 3.545 1.525 ( 1.570 -1.433 -2.385) 3.195 1.597 ( -0.815 0.511 2.385) 2.572 1.622 ( 0.205 1.706 1.515) 2.291 2.105 ( 2.528 6.908 1.111) 7.440 2.148 ( 3.250 5.006 -0.952) 6.044 2.344 ( -0.462 10.323 5.097) 11.522 2.580 ( -1.921 7.728 1.360) 8.079 2.591 ( -2.644 1.952 -0.033) 3.287 2.655 ( -0.940 0.466 -0.854) 1.353 2.728 ( 0.867 6.181 -8.399) 10.464 2.797 ( -1.739 5.009 -6.056) 8.049 3.586 ( 1.141 -5.790 3.186) 6.707 3.681 ( 0.795 -4.325 -1.786) 4.746 3.733 ( -1.083 -1.716 4.708) 5.127 3.863 ( -1.779 0.389 -0.660) 1.937 4.098 ( 1.214 1.085 0.713) 1.777 4.134 ( 1.543 1.142 -1.137) 2.231 4.271 ( -1.016 0.847 -1.059) 1.695 4.310 ( -1.079 1.555 -2.172) 2.881 ======================= Grid point 177 (63/96) ======================= q-point: ( 0.33 0.30 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.694 ( 4.960 7.057 -1.954) 8.844 0.697 ( 2.036 2.504 -0.472) 3.262 0.759 ( 1.812 3.579 -1.412) 4.253 0.843 ( -0.406 4.316 -2.268) 4.892 0.897 ( -0.529 1.630 -1.307) 2.156 0.909 ( 0.588 -0.014 -2.022) 2.106 0.928 ( -0.794 3.100 1.477) 3.524 1.025 ( -5.501 3.546 -1.458) 6.705 1.078 ( -0.387 -3.034 1.492) 3.403 1.119 ( -1.924 -2.932 -0.156) 3.510 1.154 ( 1.160 -2.164 0.419) 2.491 1.185 ( 0.666 -2.173 0.748) 2.393 1.273 ( 1.324 -2.815 0.664) 3.181 1.313 ( 1.060 -2.036 -1.185) 2.583 1.357 ( -1.603 -0.170 -0.627) 1.730 1.387 ( -2.630 -1.607 -1.560) 3.454 1.485 ( 1.952 -0.015 0.561) 2.031 1.539 ( -0.457 -0.166 -0.824) 0.957 1.592 ( 0.654 -1.840 0.462) 2.007 1.622 ( -0.272 0.606 0.374) 0.763 2.168 ( 3.510 8.380 1.674) 9.239 2.222 ( 3.184 4.500 -1.023) 5.607 2.340 ( 0.818 9.662 5.310) 11.055 2.507 ( -4.657 5.102 1.094) 6.994 2.563 ( -0.679 3.685 0.917) 3.858 2.616 ( -2.734 0.443 0.722) 2.862 2.742 ( 0.535 5.983 -8.023) 10.022 2.765 ( -1.162 6.148 -6.850) 9.277 3.618 ( 2.026 -4.869 3.245) 6.192 3.700 ( -0.812 -2.850 2.402) 3.815 3.710 ( 0.788 -2.583 0.813) 2.820 3.814 ( -2.991 -0.541 -0.310) 3.055 4.134 ( 2.311 1.881 -0.037) 2.979 4.172 ( 2.072 1.611 -1.560) 3.054 4.243 ( -1.643 1.150 -0.763) 2.146 4.279 ( -1.994 1.201 -1.967) 3.047 ======================= Grid point 178 (64/96) ======================= q-point: (-0.50 0.30 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.737 ( -1.275 3.159 -1.508) 3.725 0.737 ( 1.275 3.159 -1.508) 3.725 0.807 ( -3.229 5.920 -1.165) 6.843 0.807 ( 3.229 5.920 -1.165) 6.843 0.909 ( -1.085 0.720 -1.291) 1.833 0.909 ( 1.085 0.720 -1.291) 1.833 0.933 ( -2.817 4.327 0.460) 5.183 0.933 ( 2.817 4.327 0.460) 5.183 1.086 ( -1.204 -3.092 0.617) 3.375 1.086 ( 1.204 -3.092 0.617) 3.375 1.182 ( -1.118 -2.236 0.142) 2.504 1.182 ( 1.118 -2.236 0.142) 2.504 1.316 ( -2.570 -2.191 -0.395) 3.401 1.316 ( 2.570 -2.191 -0.395) 3.401 1.340 ( -1.772 -1.984 -0.880) 2.802 1.340 ( 1.772 -1.984 -0.880) 2.802 1.517 ( -1.424 -0.255 0.449) 1.514 1.517 ( 1.424 -0.255 0.449) 1.514 1.610 ( -0.868 -0.889 -0.376) 1.298 1.610 ( 0.868 -0.889 -0.376) 1.298 2.228 ( -2.161 8.214 1.412) 8.610 2.228 ( 2.161 8.214 1.412) 8.610 2.406 ( -5.200 5.302 2.306) 7.776 2.406 ( 5.200 5.302 2.306) 7.776 2.570 ( -1.479 2.305 1.316) 3.038 2.570 ( 1.479 2.305 1.316) 3.038 2.751 ( -0.453 6.189 -7.499) 9.734 2.751 ( 0.453 6.189 -7.499) 9.734 3.661 ( -2.221 -3.590 3.617) 5.559 3.661 ( 2.221 -3.590 3.617) 5.559 3.754 ( -2.859 -1.638 -0.404) 3.319 3.754 ( 2.859 -1.638 -0.404) 3.319 4.180 ( -1.899 2.305 -0.921) 3.125 4.180 ( 1.899 2.305 -0.921) 3.125 4.238 ( -1.815 0.867 -1.379) 2.439 4.238 ( 1.815 0.867 -1.379) 2.439 ======================= Grid point 182 (65/96) ======================= q-point: ( 0.00 0.40 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.702 ( 0.000 3.087 -2.268) 3.830 0.719 ( 0.000 2.668 0.005) 2.668 0.760 ( 0.000 4.970 -4.339) 6.597 0.829 ( 0.000 1.277 -4.162) 4.353 0.919 ( 0.000 3.816 -1.242) 4.013 0.993 ( 0.000 -6.287 1.322) 6.424 0.999 ( 0.000 2.585 -2.249) 3.427 1.015 ( 0.000 -1.750 0.047) 1.751 1.027 ( 0.000 3.190 1.788) 3.657 1.082 ( 0.000 -1.438 -0.403) 1.493 1.155 ( 0.000 -1.962 -0.946) 2.179 1.191 ( 0.000 -4.302 -2.969) 5.228 1.298 ( 0.000 -0.657 1.437) 1.580 1.318 ( 0.000 1.399 -0.676) 1.554 1.332 ( 0.000 -1.875 -1.865) 2.645 1.385 ( 0.000 -3.666 -0.952) 3.788 1.442 ( 0.000 3.256 -0.686) 3.327 1.508 ( 0.000 0.190 -3.058) 3.064 1.616 ( 0.000 -0.204 0.655) 0.686 1.629 ( 0.000 -0.823 0.803) 1.150 2.208 ( 0.000 5.667 -0.325) 5.676 2.232 ( 0.000 4.449 -1.330) 4.644 2.527 ( 0.000 6.045 3.976) 7.235 2.641 ( 0.000 -1.589 -0.820) 1.788 2.681 ( 0.000 5.164 0.110) 5.165 2.768 ( 0.000 6.862 0.936) 6.926 2.835 ( 0.000 3.792 -6.393) 7.433 2.884 ( 0.000 0.924 -4.552) 4.645 3.480 ( 0.000 -2.415 2.372) 3.385 3.567 ( 0.000 -5.011 -2.153) 5.454 3.728 ( 0.000 0.433 5.643) 5.660 3.854 ( 0.000 -3.176 0.903) 3.302 4.106 ( 0.000 1.173 0.092) 1.176 4.131 ( 0.000 0.270 -1.159) 1.190 4.296 ( 0.000 0.941 -2.137) 2.334 4.335 ( 0.000 -0.252 -3.039) 3.049 ======================= Grid point 183 (66/96) ======================= q-point: ( 0.17 0.40 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.717 ( 1.320 3.292 -0.966) 3.677 0.749 ( 3.066 2.922 -0.663) 4.287 0.786 ( 2.058 4.542 -3.692) 6.204 0.848 ( 1.932 -0.057 -3.510) 4.007 0.922 ( 0.437 4.860 -1.407) 5.079 0.988 ( -0.601 -2.446 0.479) 2.563 0.991 ( -0.766 0.990 -3.195) 3.431 1.017 ( 0.082 -2.630 -0.061) 2.632 1.022 ( 0.144 1.650 2.329) 2.858 1.085 ( 0.247 -1.150 -0.503) 1.279 1.167 ( 1.004 -2.007 -0.683) 2.345 1.205 ( 0.947 -3.885 -1.911) 4.432 1.234 ( -4.154 2.337 0.078) 4.767 1.279 ( -3.051 1.088 -1.460) 3.553 1.361 ( 0.647 -2.943 -1.223) 3.252 1.376 ( -1.225 -3.247 -0.453) 3.500 1.468 ( 2.168 2.095 -0.686) 3.092 1.509 ( 0.214 0.037 -2.482) 2.491 1.589 ( -2.184 -0.528 1.038) 2.476 1.622 ( -0.838 -1.463 0.039) 1.687 2.235 ( 2.583 5.084 -0.146) 5.705 2.255 ( 2.199 4.304 -1.083) 4.953 2.518 ( -0.971 5.280 3.676) 6.506 2.608 ( -2.984 -0.950 -0.450) 3.163 2.677 ( -0.388 5.522 0.481) 5.556 2.757 ( -1.144 7.210 1.227) 7.402 2.839 ( 0.441 3.485 -6.081) 7.023 2.878 ( -0.457 1.648 -4.699) 5.001 3.495 ( 1.526 -2.395 2.573) 3.832 3.582 ( 1.509 -4.858 -1.878) 5.422 3.711 ( -1.639 0.127 5.513) 5.753 3.831 ( -2.318 -3.269 0.905) 4.109 4.124 ( 1.746 1.316 -0.125) 2.191 4.150 ( 1.780 0.333 -1.232) 2.190 4.289 ( -0.765 0.980 -1.956) 2.318 4.324 ( -1.110 -0.150 -2.848) 3.061 ======================= Grid point 184 (67/96) ======================= q-point: ( 0.33 0.40 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 184 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.753 ( 2.279 3.222 -0.361) 3.963 0.811 ( 0.497 3.538 -2.176) 4.184 0.830 ( 4.488 2.771 -0.307) 5.283 0.897 ( 2.401 0.090 -1.659) 2.920 0.935 ( 0.240 2.797 -1.115) 3.020 0.966 ( -1.484 4.275 -2.682) 5.261 0.983 ( 0.371 -1.354 0.096) 1.407 1.017 ( 0.196 -0.720 -1.046) 1.285 1.041 ( 1.510 -0.272 -0.316) 1.566 1.095 ( 0.414 -0.086 -1.610) 1.665 1.146 ( -3.585 2.701 0.988) 4.597 1.177 ( -0.900 0.900 -0.270) 1.301 1.211 ( -0.657 -1.552 -0.059) 1.686 1.248 ( 0.843 -4.233 -2.866) 5.181 1.334 ( -2.867 -2.939 -0.586) 4.147 1.348 ( -1.778 -2.174 -1.903) 3.392 1.498 ( 0.721 1.121 -0.443) 1.404 1.529 ( 1.239 -0.775 -1.499) 2.093 1.549 ( -1.118 -1.483 1.130) 2.173 1.601 ( -1.248 -2.288 -0.721) 2.704 2.301 ( 3.768 4.166 0.069) 5.618 2.311 ( 3.192 4.033 -0.535) 5.171 2.485 ( -2.283 3.053 2.636) 4.636 2.533 ( -4.435 -0.818 0.277) 4.519 2.675 ( 0.415 7.574 1.657) 7.765 2.727 ( -1.712 8.108 1.887) 8.499 2.850 ( 0.550 3.153 -5.544) 6.401 2.869 ( -0.443 2.809 -4.984) 5.738 3.539 ( 2.891 -2.169 3.169) 4.807 3.626 ( 2.854 -4.355 -1.065) 5.315 3.667 ( -2.815 -0.710 4.981) 5.766 3.769 ( -3.695 -3.488 0.687) 5.127 4.169 ( 2.635 1.485 -0.571) 3.078 4.194 ( 2.511 0.485 -1.465) 2.947 4.266 ( -1.603 1.049 -1.520) 2.445 4.293 ( -2.011 0.075 -2.365) 3.105 ======================= Grid point 185 (68/96) ======================= q-point: (-0.50 0.40 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.797 ( -1.783 2.882 -0.882) 3.502 0.797 ( 1.783 2.882 -0.882) 3.502 0.909 ( -2.866 1.647 -0.069) 3.306 0.909 ( 2.866 1.647 -0.069) 3.306 0.934 ( -1.601 2.207 -1.000) 2.904 0.934 ( 1.601 2.207 -1.000) 2.904 1.009 ( -1.788 0.412 -1.664) 2.477 1.009 ( 1.788 0.412 -1.664) 2.477 1.068 ( -1.263 4.074 -1.367) 4.479 1.068 ( 1.263 4.074 -1.367) 4.479 1.142 ( -1.644 -0.813 -0.161) 1.841 1.142 ( 1.644 -0.813 -0.161) 1.841 1.238 ( -2.740 -3.948 -0.670) 4.852 1.238 ( 2.740 -3.948 -0.670) 4.852 1.308 ( -1.519 -2.352 -1.815) 3.337 1.308 ( 1.519 -2.352 -1.815) 3.337 1.514 ( -1.061 0.098 0.076) 1.068 1.514 ( 1.061 0.098 0.076) 1.068 1.573 ( -1.645 -2.392 -0.799) 3.011 1.573 ( 1.645 -2.392 -0.799) 3.011 2.354 ( -0.274 4.528 -0.158) 4.539 2.354 ( 0.274 4.528 -0.158) 4.539 2.461 ( -1.468 -0.145 1.461) 2.076 2.461 ( 1.468 -0.145 1.461) 2.076 2.695 ( -1.465 8.588 2.253) 8.998 2.695 ( 1.465 8.588 2.253) 8.998 2.860 ( -0.499 3.178 -5.212) 6.125 2.860 ( 0.499 3.178 -5.212) 6.125 3.603 ( -3.396 -1.520 4.046) 5.497 3.603 ( 3.396 -1.520 4.046) 5.497 3.694 ( -3.804 -3.898 0.003) 5.446 3.694 ( 3.804 -3.898 0.003) 5.446 4.219 ( -1.960 1.530 -1.167) 2.747 4.219 ( 1.960 1.530 -1.167) 2.747 4.250 ( -1.989 0.158 -1.719) 2.634 4.250 ( 1.989 0.158 -1.719) 2.634 ======================= Grid point 189 (69/96) ======================= q-point: ( 0.00 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.762 ( 0.000 -1.842 -1.509) 2.381 0.762 ( 0.000 1.842 -1.509) 2.381 0.803 ( 0.000 -5.280 0.515) 5.305 0.803 ( 0.000 5.280 0.515) 5.305 0.942 ( 0.000 -2.343 -1.193) 2.629 0.942 ( 0.000 2.343 -1.193) 2.629 1.043 ( 0.000 -1.349 -3.415) 3.672 1.043 ( 0.000 1.349 -3.415) 3.672 1.071 ( 0.000 -2.916 -0.712) 3.001 1.071 ( 0.000 2.916 -0.712) 3.001 1.123 ( 0.000 -0.959 -1.710) 1.960 1.123 ( 0.000 0.959 -1.710) 1.960 1.263 ( 0.000 -0.545 1.012) 1.150 1.263 ( 0.000 0.545 1.012) 1.150 1.363 ( 0.000 -1.115 -1.814) 2.129 1.363 ( 0.000 1.115 -1.814) 2.129 1.493 ( 0.000 -1.625 -1.869) 2.476 1.493 ( 0.000 1.625 -1.869) 2.476 1.614 ( 0.000 -0.287 0.631) 0.693 1.614 ( 0.000 0.287 0.631) 0.693 2.276 ( 0.000 -0.535 -1.423) 1.521 2.276 ( 0.000 0.535 -1.423) 1.521 2.600 ( 0.000 -2.269 1.266) 2.598 2.600 ( 0.000 2.269 1.266) 2.598 2.813 ( 0.000 -5.741 -1.367) 5.902 2.813 ( 0.000 5.741 -1.367) 5.902 2.868 ( 0.000 -2.295 -2.164) 3.154 2.868 ( 0.000 2.295 -2.164) 3.154 3.485 ( 0.000 -2.555 -0.308) 2.573 3.485 ( 0.000 2.555 -0.308) 2.573 3.774 ( 0.000 -3.778 3.592) 5.213 3.774 ( 0.000 3.778 3.592) 5.213 4.127 ( 0.000 -0.655 -0.790) 1.026 4.127 ( 0.000 0.655 -0.790) 1.026 4.319 ( 0.000 -1.122 -3.013) 3.215 4.319 ( 0.000 1.122 -3.013) 3.215 ======================= Grid point 191 (70/96) ======================= q-point: ( 0.17 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.783 ( 1.846 -0.407 -0.487) 1.952 0.783 ( 1.846 0.407 -0.487) 1.952 0.827 ( 2.399 -2.816 -0.325) 3.713 0.827 ( 2.399 2.816 -0.325) 3.713 0.932 ( -0.762 -1.930 -1.376) 2.490 0.932 ( -0.762 1.930 -1.376) 2.490 1.043 ( -0.077 -1.837 -2.573) 3.162 1.043 ( -0.077 1.837 -2.573) 3.162 1.081 ( 0.811 -3.318 -1.416) 3.698 1.081 ( 0.811 3.318 -1.416) 3.698 1.122 ( 0.218 -0.840 -1.335) 1.593 1.122 ( 0.218 0.840 -1.335) 1.593 1.271 ( 0.374 -2.681 0.486) 2.750 1.271 ( 0.374 2.681 0.486) 2.750 1.332 ( -2.839 -2.357 -1.778) 4.096 1.332 ( -2.839 2.357 -1.778) 4.096 1.503 ( 0.795 -1.039 -1.620) 2.082 1.503 ( 0.795 1.039 -1.620) 2.082 1.591 ( -2.046 -0.995 0.380) 2.307 1.591 ( -2.046 0.995 0.380) 2.307 2.297 ( 2.015 -0.549 -1.052) 2.339 2.297 ( 2.015 0.549 -1.052) 2.339 2.578 ( -2.321 -1.766 1.080) 3.110 2.578 ( -2.321 1.766 1.080) 3.110 2.815 ( 0.284 -5.641 -1.116) 5.757 2.815 ( 0.284 5.641 -1.116) 5.757 2.867 ( -0.143 -2.796 -1.839) 3.349 2.867 ( -0.143 2.796 -1.839) 3.349 3.500 ( 1.554 -2.604 -0.042) 3.033 3.500 ( 1.554 2.604 -0.042) 3.033 3.752 ( -2.178 -3.572 3.437) 5.414 3.752 ( -2.178 3.572 3.437) 5.414 4.146 ( 1.835 -0.663 -0.871) 2.137 4.146 ( 1.835 0.663 -0.871) 2.137 4.310 ( -0.857 -1.004 -2.763) 3.062 4.310 ( -0.857 1.004 -2.763) 3.062 ======================= Grid point 193 (71/96) ======================= q-point: ( 0.33 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.825 ( 2.215 -3.029 0.289) 3.764 0.825 ( 2.215 3.029 0.289) 3.764 0.877 ( 1.154 -2.732 -0.114) 2.968 0.877 ( 1.154 2.732 -0.114) 2.968 0.931 ( 1.866 -1.405 -2.135) 3.164 0.931 ( 1.866 1.405 -2.135) 3.164 1.035 ( -0.996 -0.946 -1.937) 2.374 1.035 ( -0.996 0.946 -1.937) 2.374 1.096 ( 1.126 -0.141 -1.055) 1.550 1.096 ( 1.126 0.141 -1.055) 1.550 1.143 ( 1.610 -3.221 -1.674) 3.971 1.143 ( 1.610 3.221 -1.674) 3.971 1.252 ( -2.856 -2.858 -1.735) 4.397 1.252 ( -2.856 2.858 -1.735) 4.397 1.274 ( -2.288 -3.356 -0.293) 4.072 1.274 ( -2.288 3.356 -0.293) 4.072 1.517 ( 0.644 -0.375 -1.140) 1.362 1.517 ( 0.644 0.375 -1.140) 1.362 1.551 ( -1.655 -1.855 -0.176) 2.492 1.551 ( -1.655 1.855 -0.176) 2.492 2.351 ( 3.435 -0.448 -0.278) 3.476 2.351 ( 3.435 0.448 -0.278) 3.476 2.513 ( -4.066 -0.827 0.757) 4.218 2.513 ( -4.066 0.827 0.757) 4.218 2.826 ( 0.882 -5.322 -0.770) 5.449 2.826 ( 0.882 5.322 -0.770) 5.449 2.861 ( -0.547 -3.805 -1.212) 4.031 2.861 ( -0.547 3.805 -1.212) 4.031 3.546 ( 3.094 -2.678 0.774) 4.164 3.546 ( 3.094 2.678 0.774) 4.164 3.693 ( -3.609 -3.137 2.896) 5.591 3.693 ( -3.609 3.137 2.896) 5.591 4.192 ( 2.638 -0.634 -1.119) 2.935 4.192 ( 2.638 0.634 -1.119) 2.935 4.285 ( -1.731 -0.751 -2.173) 2.879 4.285 ( -1.731 0.751 -2.173) 2.879 ======================= Grid point 195 (72/96) ======================= q-point: (-0.50 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.864 ( -1.526 -3.473 0.140) 3.796 0.864 ( 1.381 -3.458 0.140) 3.726 0.864 ( -1.381 3.458 0.140) 3.726 0.864 ( 1.526 3.473 0.140) 3.796 0.994 ( -3.096 -2.029 -1.911) 4.166 0.994 ( 1.733 -1.572 -1.911) 3.021 0.994 ( -1.733 1.572 -1.911) 3.021 0.994 ( 3.096 2.029 -1.911) 4.166 1.138 ( -2.598 -2.351 -1.192) 3.701 1.138 ( 2.523 -2.330 -1.192) 3.636 1.138 ( -2.523 2.330 -1.192) 3.636 1.138 ( 2.598 2.351 -1.192) 3.701 1.230 ( -0.754 -4.444 -1.335) 4.701 1.230 ( 0.139 -4.428 -1.335) 4.627 1.230 ( -0.139 4.428 -1.335) 4.627 1.230 ( 0.754 4.444 -1.335) 4.701 1.530 ( -0.669 -1.509 -0.660) 1.777 1.530 ( 0.646 -1.506 -0.660) 1.766 1.530 ( -0.646 1.506 -0.660) 1.766 1.530 ( 0.669 1.509 -0.660) 1.777 2.428 ( -2.728 -2.105 0.375) 3.466 2.428 ( -2.624 -2.071 0.375) 3.364 2.428 ( 2.624 2.071 0.375) 3.364 2.428 ( 2.728 2.105 0.375) 3.466 2.846 ( -0.953 -4.707 -0.794) 4.868 2.846 ( 0.953 -4.707 -0.794) 4.868 2.846 ( -0.953 4.707 -0.794) 4.868 2.846 ( 0.953 4.707 -0.794) 4.868 3.617 ( -3.951 -2.804 1.919) 5.211 3.617 ( 3.914 -2.791 1.919) 5.176 3.617 ( -3.914 2.791 1.919) 5.176 3.617 ( 3.951 2.804 1.919) 5.211 4.243 ( -2.374 -0.707 -1.559) 2.927 4.243 ( -1.942 0.185 -1.559) 2.497 4.243 ( 1.942 -0.185 -1.559) 2.497 4.243 ( 2.374 0.707 -1.559) 2.927 ======================= Grid point 231 (73/96) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.566 ( 0.000 0.000 -8.649) 8.649 0.566 ( 0.000 0.000 8.649) 8.649 0.699 ( 0.000 0.000 -5.935) 5.935 0.699 ( 0.000 0.000 5.935) 5.935 0.933 ( 0.000 0.000 -1.401) 1.401 0.933 ( 0.000 0.000 1.401) 1.401 1.023 ( 0.000 0.000 -2.924) 2.924 1.023 ( 0.000 0.000 2.924) 2.924 1.066 ( 0.000 0.000 -1.526) 1.526 1.066 ( 0.000 0.000 1.526) 1.526 1.252 ( 0.000 0.000 -5.586) 5.586 1.252 ( 0.000 0.000 5.586) 5.586 1.284 ( 0.000 0.000 -0.985) 0.985 1.284 ( 0.000 0.000 0.985) 0.985 1.346 ( 0.000 0.000 -3.439) 3.439 1.346 ( 0.000 0.000 3.439) 3.439 1.477 ( 0.000 0.000 -0.295) 0.295 1.477 ( 0.000 0.000 0.295) 0.295 1.587 ( 0.000 0.000 -1.725) 1.725 1.587 ( 0.000 0.000 1.725) 1.725 1.944 ( 0.000 0.000 -1.245) 1.245 1.944 ( 0.000 0.000 1.245) 1.245 2.152 ( 0.000 0.000 -12.463) 12.463 2.152 ( 0.000 0.000 12.463) 12.463 2.354 ( 0.000 0.000 -5.786) 5.786 2.354 ( 0.000 0.000 5.786) 5.786 2.701 ( 0.000 0.000 -3.696) 3.696 2.701 ( 0.000 0.000 3.696) 3.696 3.687 ( 0.000 0.000 -5.888) 5.888 3.687 ( 0.000 0.000 5.888) 5.888 3.848 ( 0.000 0.000 -2.396) 2.396 3.848 ( 0.000 0.000 2.396) 2.396 4.085 ( 0.000 0.000 -2.529) 2.529 4.085 ( 0.000 0.000 2.529) 2.529 4.220 ( 0.000 0.000 -2.842) 2.842 4.220 ( 0.000 0.000 2.842) 2.842 ======================= Grid point 233 (74/96) ======================= q-point: ( 0.17 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.548 ( -1.166 0.000 -8.145) 8.228 0.548 ( -1.166 0.000 8.145) 8.228 0.716 ( 1.766 0.000 -5.786) 6.050 0.716 ( 1.766 0.000 5.786) 6.050 0.919 ( -2.118 0.000 -3.403) 4.009 0.919 ( -2.118 0.000 3.403) 4.009 1.036 ( 1.899 0.000 -1.443) 2.385 1.036 ( 1.899 0.000 1.443) 2.385 1.042 ( -2.279 0.000 -1.843) 2.931 1.042 ( -2.279 0.000 1.843) 2.931 1.255 ( 0.276 0.000 -4.201) 4.210 1.255 ( 0.276 0.000 4.201) 4.210 1.279 ( -1.245 0.000 -1.044) 1.625 1.279 ( -1.245 0.000 1.044) 1.625 1.355 ( 1.991 0.000 -5.962) 6.286 1.355 ( 1.991 0.000 5.962) 6.286 1.496 ( 1.297 0.000 -4.676) 4.852 1.496 ( 1.297 0.000 4.676) 4.852 1.591 ( 0.364 0.000 -1.515) 1.559 1.591 ( 0.364 0.000 1.515) 1.559 1.932 ( -1.039 0.000 -1.617) 1.922 1.932 ( -1.039 0.000 1.617) 1.922 2.136 ( -1.112 0.000 -8.147) 8.223 2.136 ( -1.112 0.000 8.147) 8.223 2.402 ( 3.976 0.000 -4.066) 5.687 2.402 ( 3.976 0.000 4.066) 5.687 2.692 ( -0.934 0.000 -3.637) 3.755 2.692 ( -0.934 0.000 3.637) 3.755 3.687 ( -0.022 0.000 -5.041) 5.041 3.687 ( -0.022 0.000 5.041) 5.041 3.850 ( 0.160 0.000 -2.023) 2.029 3.850 ( 0.160 0.000 2.023) 2.029 4.049 ( -2.968 0.000 -1.040) 3.145 4.049 ( -2.968 0.000 1.040) 3.145 4.226 ( 0.232 0.000 -1.536) 1.554 4.226 ( 0.232 0.000 1.536) 1.554 ======================= Grid point 235 (75/96) ======================= q-point: ( 0.33 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.545 ( 1.016 0.000 -5.499) 5.592 0.545 ( 1.016 0.000 5.499) 5.592 0.763 ( 2.677 0.000 -4.637) 5.354 0.763 ( 2.677 0.000 4.637) 5.354 0.854 ( -3.752 0.000 -2.640) 4.587 0.854 ( -3.752 0.000 2.640) 4.587 0.986 ( -3.105 0.000 -2.504) 3.989 0.986 ( -3.105 0.000 2.504) 3.989 1.088 ( 2.615 0.000 -0.557) 2.674 1.088 ( 2.615 0.000 0.557) 2.674 1.250 ( -1.268 0.000 -0.527) 1.373 1.250 ( -1.268 0.000 0.527) 1.373 1.261 ( 0.212 0.000 -1.882) 1.894 1.261 ( 0.212 0.000 1.882) 1.894 1.404 ( 2.226 0.000 -2.158) 3.100 1.404 ( 2.226 0.000 2.158) 3.100 1.516 ( 0.676 0.000 -3.390) 3.457 1.516 ( 0.676 0.000 3.390) 3.457 1.599 ( 0.355 0.000 -0.898) 0.965 1.599 ( 0.355 0.000 0.898) 0.965 1.912 ( -0.761 0.000 -1.669) 1.834 1.912 ( -0.761 0.000 1.669) 1.834 2.119 ( -0.519 0.000 -3.145) 3.188 2.119 ( -0.519 0.000 3.145) 3.188 2.483 ( 3.965 0.000 -2.849) 4.882 2.483 ( 3.965 0.000 2.849) 4.882 2.660 ( -2.370 0.000 -2.976) 3.805 2.660 ( -2.370 0.000 2.976) 3.805 3.686 ( -0.022 0.000 -2.846) 2.846 3.686 ( -0.022 0.000 2.846) 2.846 3.853 ( 0.159 0.000 -1.110) 1.122 3.853 ( 0.159 0.000 1.110) 1.122 3.994 ( -2.144 0.000 -0.368) 2.175 3.994 ( -2.144 0.000 0.368) 2.175 4.223 ( -0.394 0.000 -0.532) 0.662 4.223 ( -0.394 0.000 0.532) 0.662 ======================= Grid point 237 (76/96) ======================= q-point: (-0.50 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.565 ( -0.000 0.000 0.000) 0.000 0.565 ( 0.000 0.000 0.000) 0.000 0.798 ( 0.000 0.000 -0.000) 0.000 0.798 ( 0.000 0.000 0.000) 0.000 0.808 ( 0.000 0.000 0.000) 0.000 0.808 ( 0.000 0.000 0.000) 0.000 0.946 ( -0.000 0.000 -0.000) 0.000 0.946 ( -0.000 0.000 0.000) 0.000 1.117 ( 0.000 0.000 -0.000) 0.000 1.117 ( 0.000 0.000 0.000) 0.000 1.237 ( 0.000 0.000 -0.000) 0.000 1.237 ( 0.000 0.000 0.000) 0.000 1.263 ( 0.000 0.000 0.000) 0.000 1.263 ( 0.000 0.000 0.000) 0.000 1.427 ( 0.000 0.000 -0.000) 0.000 1.427 ( 0.000 0.000 0.000) 0.000 1.522 ( 0.000 0.000 -0.000) 0.000 1.522 ( 0.000 0.000 0.000) 0.000 1.603 ( 0.000 0.000 0.000) 0.000 1.603 ( 0.000 0.000 0.000) 0.000 1.905 ( 0.000 0.000 -0.000) 0.000 1.905 ( 0.000 0.000 0.000) 0.000 2.114 ( 0.000 0.000 -0.000) 0.000 2.114 ( 0.000 0.000 0.000) 0.000 2.536 ( 0.000 0.000 0.000) 0.000 2.536 ( 0.000 0.000 0.000) 0.000 2.621 ( -0.000 0.000 0.000) 0.000 2.621 ( 0.000 0.000 0.000) 0.000 3.686 ( 0.000 0.000 -0.000) 0.000 3.686 ( 0.000 0.000 0.000) 0.000 3.855 ( 0.000 0.000 0.000) 0.000 3.855 ( 0.000 0.000 0.000) 0.000 3.973 ( 0.000 0.000 0.000) 0.000 3.973 ( 0.000 0.000 0.000) 0.000 4.218 ( 0.000 0.000 0.000) 0.000 4.218 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 245 (77/96) ======================= q-point: ( 0.00 0.10 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.607 ( 0.000 2.949 -5.417) 6.167 0.607 ( 0.000 2.949 5.417) 6.167 0.651 ( 0.000 -3.975 -6.632) 7.732 0.651 ( 0.000 -3.975 6.632) 7.732 0.969 ( 0.000 2.545 -2.609) 3.645 0.969 ( 0.000 2.545 2.609) 3.645 0.995 ( 0.000 -2.215 -3.047) 3.767 0.995 ( 0.000 -2.215 3.047) 3.767 1.088 ( 0.000 2.948 -2.128) 3.636 1.088 ( 0.000 2.948 2.128) 3.636 1.175 ( 0.000 -3.237 -4.214) 5.314 1.175 ( 0.000 -3.237 4.214) 5.314 1.343 ( 0.000 0.716 -0.773) 1.054 1.343 ( 0.000 0.716 0.773) 1.054 1.402 ( 0.000 3.587 -1.697) 3.968 1.402 ( 0.000 3.587 1.697) 3.968 1.497 ( 0.000 2.271 -3.115) 3.856 1.497 ( 0.000 2.271 3.115) 3.856 1.550 ( 0.000 -2.566 -0.566) 2.628 1.550 ( 0.000 -2.566 0.566) 2.628 1.957 ( 0.000 1.321 -0.464) 1.400 1.957 ( 0.000 1.321 0.464) 1.400 2.193 ( 0.000 3.899 -11.720) 12.351 2.193 ( 0.000 3.899 11.720) 12.351 2.384 ( 0.000 3.318 -5.681) 6.579 2.384 ( 0.000 3.318 5.681) 6.579 2.694 ( 0.000 -0.556 -3.706) 3.748 2.694 ( 0.000 -0.556 3.706) 3.748 3.722 ( 0.000 2.703 -3.597) 4.499 3.722 ( 0.000 2.703 3.597) 4.499 3.830 ( 0.000 -1.755 -0.840) 1.945 3.830 ( 0.000 -1.755 0.840) 1.945 4.087 ( 0.000 0.209 -1.351) 1.367 4.087 ( 0.000 0.209 1.351) 1.367 4.231 ( 0.000 1.008 -2.069) 2.301 4.231 ( 0.000 1.008 2.069) 2.301 ======================= Grid point 247 (78/96) ======================= q-point: ( 0.17 0.10 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.580 ( -1.663 2.214 -7.073) 7.596 0.580 ( -1.663 2.214 7.073) 7.596 0.680 ( 2.187 -2.620 -6.581) 7.413 0.680 ( 2.187 -2.620 6.581) 7.413 0.938 ( -2.770 1.094 -2.211) 3.709 0.938 ( -2.770 1.094 2.211) 3.709 1.001 ( -0.430 -2.454 -1.617) 2.970 1.001 ( -0.430 -2.454 1.617) 2.970 1.084 ( 0.640 3.650 -1.329) 3.937 1.084 ( 0.640 3.650 1.329) 3.937 1.198 ( 1.665 -2.251 -2.184) 3.551 1.198 ( 1.665 -2.251 2.184) 3.551 1.315 ( -1.828 0.902 -0.675) 2.148 1.315 ( -1.828 0.902 0.675) 2.148 1.410 ( 0.532 2.755 -3.437) 4.437 1.410 ( 0.532 2.755 3.437) 4.437 1.520 ( 1.667 2.305 -5.130) 5.866 1.520 ( 1.667 2.305 5.130) 5.866 1.558 ( 0.762 -2.364 -0.774) 2.602 1.558 ( 0.762 -2.364 0.774) 2.602 1.956 ( -0.099 2.277 -2.257) 3.207 1.956 ( -0.099 2.277 2.257) 3.207 2.181 ( -0.954 4.289 -9.082) 10.089 2.181 ( -0.954 4.289 9.082) 10.089 2.415 ( 2.723 1.824 -4.529) 5.590 2.415 ( 2.723 1.824 4.529) 5.590 2.683 ( -1.149 -0.766 -3.399) 3.669 2.683 ( -1.149 -0.766 3.399) 3.669 3.719 ( -0.261 2.515 -2.993) 3.918 3.719 ( -0.261 2.515 2.993) 3.918 3.830 ( -0.099 -1.865 -0.511) 1.936 3.830 ( -0.099 -1.865 0.511) 1.936 4.064 ( -1.859 1.265 -0.465) 2.297 4.064 ( -1.859 1.265 0.465) 2.297 4.232 ( -0.089 0.597 -1.269) 1.405 4.232 ( -0.089 0.597 1.269) 1.405 ======================= Grid point 249 (79/96) ======================= q-point: ( 0.33 0.10 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.564 ( 0.201 1.890 -4.627) 5.002 0.564 ( 0.201 1.890 4.627) 5.002 0.725 ( 2.122 -2.376 -4.310) 5.360 0.725 ( 2.122 -2.376 4.310) 5.360 0.874 ( -3.177 1.442 -2.437) 4.256 0.874 ( -3.177 1.442 2.437) 4.256 0.968 ( -2.235 -1.863 -2.112) 3.595 0.968 ( -2.235 -1.863 2.112) 3.595 1.121 ( 2.267 2.444 -0.284) 3.345 1.121 ( 2.267 2.444 0.284) 3.345 1.218 ( 0.198 -1.111 -0.767) 1.365 1.218 ( 0.198 -1.111 0.767) 1.365 1.295 ( -0.110 1.442 -0.624) 1.575 1.295 ( -0.110 1.442 0.624) 1.575 1.416 ( 0.080 0.693 -1.551) 1.701 1.416 ( 0.080 0.693 1.551) 1.701 1.547 ( 1.001 2.437 -3.046) 4.027 1.547 ( 1.001 2.437 3.046) 4.027 1.577 ( 1.007 -1.862 -0.754) 2.247 1.577 ( 1.007 -1.862 0.754) 2.247 1.954 ( -0.101 4.017 -2.209) 4.585 1.954 ( -0.101 4.017 2.209) 4.585 2.166 ( -0.508 4.528 -4.618) 6.487 2.166 ( -0.508 4.528 4.618) 6.487 2.475 ( 3.089 -0.291 -2.882) 4.234 2.475 ( 3.089 -0.291 2.882) 4.234 2.647 ( -2.382 -1.012 -2.350) 3.496 2.647 ( -2.382 -1.012 2.350) 3.496 3.714 ( -0.271 2.171 -1.627) 2.727 3.714 ( -0.271 2.171 1.627) 2.727 3.825 ( -0.364 -2.241 -0.073) 2.272 3.825 ( -0.364 -2.241 0.073) 2.272 4.034 ( -0.933 3.095 -0.550) 3.279 4.034 ( -0.933 3.095 0.550) 3.279 4.224 ( -0.608 0.097 -0.588) 0.851 4.224 ( -0.608 0.097 0.588) 0.851 ======================= Grid point 251 (80/96) ======================= q-point: (-0.50 0.10 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.573 ( 0.000 1.308 0.000) 1.308 0.573 ( 0.000 1.308 0.000) 1.308 0.748 ( 0.000 -2.308 -0.000) 2.308 0.748 ( 0.000 -2.308 0.000) 2.308 0.839 ( 0.000 1.448 0.000) 1.448 0.839 ( 0.000 1.448 0.000) 1.448 0.941 ( 0.000 -0.951 -0.000) 0.951 0.941 ( 0.000 -0.951 0.000) 0.951 1.147 ( 0.000 1.703 -0.000) 1.703 1.147 ( 0.000 1.703 0.000) 1.703 1.216 ( 0.000 -0.891 0.000) 0.891 1.216 ( 0.000 -0.891 0.000) 0.891 1.298 ( 0.000 2.291 -0.000) 2.291 1.298 ( -0.000 2.291 0.000) 2.291 1.416 ( 0.000 -0.631 -0.000) 0.631 1.416 ( 0.000 -0.631 0.000) 0.631 1.557 ( 0.000 2.502 -0.000) 2.502 1.557 ( 0.000 2.502 0.000) 2.502 1.589 ( 0.000 -1.604 0.000) 1.604 1.589 ( 0.000 -1.604 0.000) 1.604 1.953 ( 0.000 4.789 -0.000) 4.789 1.953 ( 0.000 4.789 0.000) 4.789 2.161 ( -0.000 4.583 -0.000) 4.583 2.161 ( 0.000 4.583 0.000) 4.583 2.516 ( 0.000 -1.459 0.000) 1.459 2.516 ( 0.000 -1.459 0.000) 1.459 2.612 ( -0.000 -0.743 0.000) 0.743 2.612 ( 0.000 -0.743 0.000) 0.743 3.711 ( 0.000 2.013 0.000) 2.013 3.711 ( 0.000 2.013 0.000) 2.013 3.820 ( 0.000 -2.462 0.000) 2.462 3.820 ( 0.000 -2.462 0.000) 2.462 4.026 ( 0.000 3.973 0.000) 3.973 4.026 ( 0.000 3.973 0.000) 3.973 4.216 ( 0.000 -0.140 0.000) 0.140 4.216 ( 0.000 -0.140 0.000) 0.140 ======================= Grid point 259 (81/96) ======================= q-point: ( 0.00 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.552 ( 0.000 -2.749 -9.149) 9.553 0.552 ( 0.000 -2.749 9.149) 9.553 0.691 ( 0.000 3.126 -5.704) 6.504 0.691 ( 0.000 3.126 5.704) 6.504 0.932 ( 0.000 -2.956 -1.810) 3.466 0.932 ( 0.000 -2.956 1.810) 3.466 1.010 ( 0.000 1.141 -6.115) 6.220 1.010 ( 0.000 1.141 6.115) 6.220 1.147 ( 0.000 -0.013 -1.023) 1.023 1.147 ( 0.000 -0.013 1.023) 1.023 1.167 ( 0.000 3.466 -0.579) 3.514 1.167 ( 0.000 3.466 0.579) 3.514 1.329 ( 0.000 -1.294 -1.019) 1.647 1.329 ( 0.000 -1.294 1.019) 1.647 1.409 ( 0.000 -2.128 -1.956) 2.890 1.409 ( 0.000 -2.128 1.956) 2.890 1.485 ( 0.000 -2.167 -2.180) 3.073 1.485 ( 0.000 -2.167 2.180) 3.073 1.593 ( 0.000 4.197 -2.887) 5.094 1.593 ( 0.000 4.197 2.887) 5.094 2.001 ( 0.000 3.120 -0.079) 3.121 2.001 ( 0.000 3.120 0.079) 3.121 2.316 ( 0.000 7.953 -10.624) 13.271 2.316 ( 0.000 7.953 10.624) 13.271 2.492 ( 0.000 6.700 -4.442) 8.039 2.492 ( 0.000 6.700 4.442) 8.039 2.684 ( 0.000 -0.190 -3.639) 3.644 2.684 ( 0.000 -0.190 3.639) 3.644 3.735 ( 0.000 -3.324 -0.351) 3.342 3.735 ( 0.000 -3.324 0.351) 3.342 3.809 ( 0.000 1.160 -1.379) 1.801 3.809 ( 0.000 1.160 1.379) 1.801 4.094 ( 0.000 0.437 -0.029) 0.438 4.094 ( 0.000 0.437 0.029) 0.438 4.258 ( 0.000 1.419 -0.204) 1.434 4.258 ( 0.000 1.419 0.204) 1.434 ======================= Grid point 261 (82/96) ======================= q-point: ( 0.17 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.575 ( 1.990 -1.102 -7.504) 7.841 0.575 ( 1.990 -1.102 7.504) 7.841 0.695 ( 0.497 3.125 -4.992) 5.910 0.695 ( 0.497 3.125 4.992) 5.910 0.920 ( -0.983 -2.634 -1.016) 2.989 0.920 ( -0.983 -2.634 1.016) 2.989 0.986 ( -2.375 1.368 -5.311) 5.977 0.986 ( -2.375 1.368 5.311) 5.977 1.142 ( -0.262 0.681 -0.940) 1.190 1.142 ( -0.262 0.681 0.940) 1.190 1.189 ( 1.693 1.024 -2.201) 2.959 1.189 ( 1.693 1.024 2.201) 2.959 1.317 ( -0.972 -0.535 -1.049) 1.527 1.317 ( -0.972 -0.535 1.049) 1.527 1.403 ( -0.046 -2.318 -2.242) 3.225 1.403 ( -0.046 -2.318 2.242) 3.225 1.507 ( 1.577 -1.997 -2.154) 3.334 1.507 ( 1.577 -1.997 2.154) 3.334 1.597 ( 0.244 3.469 -2.220) 4.126 1.597 ( 0.244 3.469 2.220) 4.126 2.022 ( 2.021 4.123 -2.365) 5.165 2.022 ( 2.021 4.123 2.365) 5.165 2.311 ( -0.512 8.096 -10.072) 12.933 2.311 ( -0.512 8.096 10.072) 12.933 2.494 ( 0.213 5.745 -4.642) 7.389 2.494 ( 0.213 5.745 4.642) 7.389 2.669 ( -1.547 -0.434 -2.870) 3.290 2.669 ( -1.547 -0.434 2.870) 3.290 3.734 ( 0.020 -2.768 -0.249) 2.779 3.734 ( 0.020 -2.768 0.249) 2.779 3.804 ( -0.578 0.701 -1.262) 1.555 3.804 ( -0.578 0.701 1.262) 1.555 4.092 ( -0.041 1.289 -0.722) 1.478 4.092 ( -0.041 1.289 0.722) 1.478 4.251 ( -0.740 1.119 -0.599) 1.469 4.251 ( -0.740 1.119 0.599) 1.469 ======================= Grid point 263 (83/96) ======================= q-point: ( 0.33 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.612 ( 1.573 2.522 -3.769) 4.800 0.612 ( 1.573 2.522 3.769) 4.800 0.715 ( 1.358 1.899 -3.300) 4.042 0.715 ( 1.358 1.899 3.300) 4.042 0.900 ( -1.258 -0.249 -0.499) 1.375 0.900 ( -1.258 -0.249 0.499) 1.375 0.930 ( -2.548 0.183 -2.671) 3.696 0.930 ( -2.548 0.183 2.671) 3.696 1.143 ( 0.406 -0.623 -0.500) 0.896 1.143 ( 0.406 -0.623 0.500) 0.896 1.209 ( 0.023 -0.416 -1.761) 1.810 1.209 ( 0.023 -0.416 1.761) 1.810 1.313 ( 0.843 0.187 -1.244) 1.515 1.313 ( 0.843 0.187 1.244) 1.515 1.404 ( -0.176 -2.117 -0.741) 2.250 1.404 ( -0.176 -2.117 0.741) 2.250 1.534 ( 1.048 -1.773 -1.199) 2.383 1.534 ( 1.048 -1.773 1.199) 2.383 1.599 ( 0.031 2.005 -0.966) 2.226 1.599 ( 0.031 2.005 0.966) 2.226 2.068 ( 2.209 6.448 -3.021) 7.456 2.068 ( 2.209 6.448 3.021) 7.456 2.301 ( -0.366 8.204 -7.356) 11.025 2.301 ( -0.366 8.204 7.356) 11.025 2.501 ( 0.497 3.432 -4.144) 5.404 2.501 ( 0.497 3.432 4.144) 5.404 2.628 ( -2.255 -0.562 -1.135) 2.586 2.628 ( -2.255 -0.562 1.135) 2.586 3.738 ( 0.407 -1.246 -0.183) 1.323 3.738 ( 0.407 -1.246 0.183) 1.323 3.786 ( -1.168 -0.520 -0.981) 1.611 3.786 ( -1.168 -0.520 0.981) 1.611 4.098 ( 0.664 2.810 -0.936) 3.036 4.098 ( 0.664 2.810 0.936) 3.036 4.230 ( -1.204 0.544 -0.786) 1.537 4.230 ( -1.204 0.544 0.786) 1.537 ======================= Grid point 265 (84/96) ======================= q-point: (-0.50 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.630 ( 0.000 4.072 0.000) 4.072 0.630 ( 0.000 4.072 0.000) 4.072 0.732 ( 0.000 1.079 -0.000) 1.079 0.732 ( 0.000 1.079 0.000) 1.079 0.877 ( 0.000 2.466 0.000) 2.466 0.877 ( 0.000 2.466 0.000) 2.466 0.908 ( 0.000 -1.722 -0.000) 1.722 0.908 ( 0.000 -1.722 0.000) 1.722 1.150 ( 0.000 -1.467 0.000) 1.467 1.150 ( 0.000 -1.467 0.000) 1.467 1.204 ( 0.000 -0.616 0.000) 0.616 1.204 ( 0.000 -0.616 0.000) 0.616 1.329 ( -0.000 0.383 0.000) 0.383 1.329 ( 0.000 0.383 0.000) 0.383 1.398 ( 0.000 -1.955 0.000) 1.955 1.398 ( 0.000 -1.955 0.000) 1.955 1.545 ( 0.000 -1.872 -0.000) 1.872 1.545 ( 0.000 -1.872 0.000) 1.872 1.599 ( 0.000 1.336 0.000) 1.336 1.599 ( 0.000 1.336 0.000) 1.336 2.092 ( 0.000 7.901 0.000) 7.901 2.092 ( 0.000 7.901 0.000) 7.901 2.298 ( -0.000 8.139 0.000) 8.139 2.298 ( 0.000 8.139 0.000) 8.139 2.509 ( 0.000 1.617 0.000) 1.617 2.509 ( 0.000 1.617 0.000) 1.617 2.600 ( -0.000 -0.094 0.000) 0.094 2.600 ( 0.000 -0.094 0.000) 0.094 3.746 ( -0.000 0.913 -0.000) 0.913 3.746 ( 0.000 0.913 0.000) 0.913 3.769 ( 0.000 -2.471 0.000) 2.471 3.769 ( 0.000 -2.471 0.000) 2.471 4.108 ( 0.000 3.666 0.000) 3.666 4.108 ( 0.000 3.666 0.000) 3.666 4.215 ( 0.000 0.079 0.000) 0.079 4.215 ( 0.000 0.079 0.000) 0.079 ======================= Grid point 273 (85/96) ======================= q-point: ( 0.00 0.30 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.567 ( 0.000 4.109 -3.801) 5.598 0.567 ( 0.000 4.109 3.801) 5.598 0.732 ( 0.000 1.096 -4.362) 4.497 0.732 ( 0.000 1.096 4.362) 4.497 0.892 ( 0.000 -0.338 -0.062) 0.344 0.892 ( 0.000 -0.338 0.062) 0.344 1.039 ( 0.000 1.664 -4.449) 4.750 1.039 ( 0.000 1.664 4.449) 4.750 1.119 ( 0.000 -3.096 -0.802) 3.198 1.119 ( 0.000 -3.096 0.802) 3.198 1.214 ( 0.000 -0.114 -1.584) 1.588 1.214 ( 0.000 -0.114 1.584) 1.588 1.282 ( 0.000 -2.153 -2.686) 3.443 1.282 ( 0.000 -2.153 2.686) 3.443 1.389 ( 0.000 0.639 -0.321) 0.715 1.389 ( 0.000 0.639 0.321) 0.715 1.445 ( 0.000 -1.749 -0.358) 1.785 1.445 ( 0.000 -1.749 0.358) 1.785 1.641 ( 0.000 0.379 -0.315) 0.493 1.641 ( 0.000 0.379 0.315) 0.493 2.096 ( 0.000 5.849 -0.871) 5.914 2.096 ( 0.000 5.849 0.871) 5.914 2.497 ( 0.000 8.696 -8.639) 12.258 2.497 ( 0.000 8.696 8.639) 12.258 2.623 ( 0.000 4.486 -1.872) 4.861 2.623 ( 0.000 4.486 1.872) 4.861 2.706 ( 0.000 3.451 -4.421) 5.609 2.706 ( 0.000 3.451 4.421) 5.609 3.632 ( 0.000 -5.676 -2.096) 6.051 3.632 ( 0.000 -5.676 2.096) 6.051 3.833 ( 0.000 0.500 -3.373) 3.410 3.833 ( 0.000 0.500 3.373) 3.410 4.104 ( 0.000 0.523 -0.508) 0.729 4.104 ( 0.000 0.523 0.508) 0.729 4.280 ( 0.000 0.637 -1.203) 1.361 4.280 ( 0.000 0.637 1.203) 1.361 ======================= Grid point 275 (86/96) ======================= q-point: ( 0.17 0.30 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.606 ( 3.541 4.174 -3.006) 6.245 0.606 ( 3.541 4.174 3.006) 6.245 0.748 ( 1.494 1.816 -4.028) 4.664 0.748 ( 1.494 1.816 4.028) 4.664 0.884 ( -0.547 -0.176 -0.758) 0.951 0.884 ( -0.547 -0.176 0.758) 0.951 1.026 ( -1.504 2.143 -4.034) 4.809 1.026 ( -1.504 2.143 4.034) 4.809 1.121 ( -0.058 -3.178 -0.892) 3.302 1.121 ( -0.058 -3.178 0.892) 3.302 1.193 ( -1.668 -0.014 -0.336) 1.701 1.193 ( -1.668 -0.014 0.336) 1.701 1.277 ( 0.054 -3.336 -0.381) 3.358 1.277 ( 0.054 -3.336 0.381) 3.358 1.381 ( -0.842 0.377 -2.231) 2.414 1.381 ( -0.842 0.377 2.231) 2.414 1.471 ( 2.136 -1.367 -2.514) 3.571 1.471 ( 2.136 -1.367 2.514) 3.571 1.632 ( -0.845 -0.078 -0.796) 1.164 1.632 ( -0.845 -0.078 0.796) 1.164 2.128 ( 2.983 5.830 -0.992) 6.623 2.128 ( 2.983 5.830 0.992) 6.623 2.491 ( -0.644 8.373 -7.978) 11.583 2.491 ( -0.644 8.373 7.978) 11.583 2.618 ( -0.435 4.613 -2.269) 5.159 2.618 ( -0.435 4.613 2.269) 5.159 2.687 ( -1.742 3.679 -3.761) 5.542 2.687 ( -1.742 3.679 3.761) 5.542 3.642 ( 1.106 -5.190 -2.044) 5.686 3.642 ( 1.106 -5.190 2.044) 5.686 3.820 ( -1.347 0.122 -3.215) 3.488 3.820 ( -1.347 0.122 3.215) 3.488 4.114 ( 1.074 0.936 -0.731) 1.601 4.114 ( 1.074 0.936 0.731) 1.601 4.271 ( -0.958 0.679 -1.159) 1.650 4.271 ( -0.958 0.679 1.159) 1.650 ======================= Grid point 277 (87/96) ======================= q-point: ( 0.33 0.30 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.680 ( 3.378 4.171 -0.879) 5.439 0.680 ( 3.378 4.171 0.879) 5.439 0.780 ( 1.465 3.739 -2.905) 4.956 0.780 ( 1.465 3.739 2.905) 4.956 0.882 ( 0.453 0.115 -0.387) 0.607 0.882 ( 0.453 0.115 0.387) 0.607 0.980 ( -2.879 3.262 -2.543) 5.039 0.980 ( -2.879 3.262 2.543) 5.039 1.107 ( -1.068 -2.987 -1.010) 3.329 1.107 ( -1.068 -2.987 1.010) 3.329 1.177 ( 0.033 -2.054 -1.313) 2.438 1.177 ( 0.033 -2.054 1.313) 2.438 1.290 ( 1.198 -2.866 -0.939) 3.245 1.290 ( 1.198 -2.866 0.939) 3.245 1.356 ( -1.668 -1.593 -0.912) 2.480 1.356 ( -1.668 -1.593 0.912) 2.480 1.510 ( 1.529 -0.664 -1.553) 2.278 1.510 ( 1.529 -0.664 1.553) 2.278 1.613 ( -0.904 -0.814 -1.057) 1.612 1.613 ( -0.904 -0.814 1.057) 1.612 2.198 ( 3.678 5.909 -1.218) 7.066 2.198 ( 3.678 5.909 1.218) 7.066 2.471 ( -1.416 6.660 -5.562) 8.791 2.471 ( -1.416 6.660 5.562) 8.791 2.608 ( -0.573 5.533 -3.775) 6.722 2.608 ( -0.573 5.533 3.775) 6.722 2.650 ( -1.639 4.369 -3.128) 5.618 2.650 ( -1.639 4.369 3.128) 5.618 3.675 ( 2.164 -3.913 -1.967) 4.885 3.675 ( 2.164 -3.913 1.967) 4.885 3.781 ( -2.472 -0.829 -2.717) 3.765 3.781 ( -2.472 -0.829 2.717) 3.765 4.144 ( 1.813 1.690 -0.941) 2.651 4.144 ( 1.813 1.690 0.941) 2.651 4.244 ( -1.623 0.726 -1.004) 2.042 4.244 ( -1.623 0.726 1.004) 2.042 ======================= Grid point 279 (88/96) ======================= q-point: (-0.50 0.30 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.719 ( 0.000 3.972 0.000) 3.972 0.719 ( 0.000 3.972 0.000) 3.972 0.794 ( 0.000 4.693 0.000) 4.693 0.794 ( 0.000 4.693 0.000) 4.693 0.893 ( 0.000 0.743 0.000) 0.743 0.893 ( 0.000 0.743 0.000) 0.743 0.941 ( 0.000 3.650 0.000) 3.650 0.941 ( 0.000 3.650 0.000) 3.650 1.095 ( 0.000 -3.676 0.000) 3.676 1.095 ( 0.000 -3.676 0.000) 3.676 1.179 ( 0.000 -1.772 0.000) 1.772 1.179 ( 0.000 -1.772 0.000) 1.772 1.319 ( -0.000 -1.016 0.000) 1.016 1.319 ( 0.000 -1.016 0.000) 1.016 1.322 ( -0.000 -4.779 -0.000) 4.779 1.322 ( 0.000 -4.779 -0.000) 4.779 1.526 ( 0.000 -0.377 0.000) 0.377 1.526 ( 0.000 -0.377 0.000) 0.377 1.603 ( 0.000 -1.133 0.000) 1.133 1.603 ( 0.000 -1.133 0.000) 1.133 2.243 ( 0.000 6.270 0.000) 6.270 2.243 ( 0.000 6.270 0.000) 6.270 2.450 ( 0.000 4.811 0.000) 4.811 2.450 ( 0.000 4.811 0.000) 4.811 2.601 ( 0.000 6.942 0.000) 6.942 2.601 ( 0.000 6.942 0.000) 6.942 2.633 ( 0.000 4.420 0.000) 4.420 2.633 ( 0.000 4.420 0.000) 4.420 3.717 ( -0.000 -2.623 -0.000) 2.623 3.717 ( -0.000 -2.623 0.000) 2.623 3.736 ( 0.000 -1.910 0.000) 1.910 3.736 ( 0.000 -1.910 0.000) 1.910 4.171 ( 0.000 2.365 0.000) 2.365 4.171 ( 0.000 2.365 0.000) 2.365 4.220 ( 0.000 0.406 0.000) 0.406 4.220 ( 0.000 0.406 0.000) 0.406 ======================= Grid point 287 (89/96) ======================= q-point: ( 0.00 0.40 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.687 ( 0.000 6.399 -1.534) 6.580 0.687 ( 0.000 6.399 1.534) 6.580 0.752 ( 0.000 1.299 -2.795) 3.082 0.752 ( 0.000 1.299 2.795) 3.082 0.932 ( 0.000 3.751 -2.215) 4.357 0.932 ( 0.000 3.751 2.215) 4.357 1.024 ( 0.000 -6.022 -0.724) 6.066 1.024 ( 0.000 -6.022 0.724) 6.066 1.068 ( 0.000 0.915 -1.164) 1.481 1.068 ( 0.000 0.915 1.164) 1.481 1.140 ( 0.000 -3.744 -0.566) 3.786 1.140 ( 0.000 -3.744 0.566) 3.786 1.306 ( 0.000 1.764 -0.620) 1.870 1.306 ( 0.000 1.764 0.620) 1.870 1.353 ( 0.000 -3.641 -2.167) 4.237 1.353 ( 0.000 -3.641 2.167) 4.237 1.449 ( 0.000 1.399 -1.849) 2.318 1.449 ( 0.000 1.399 1.849) 2.318 1.631 ( 0.000 -0.817 -0.526) 0.972 1.631 ( 0.000 -0.817 0.526) 0.972 2.210 ( 0.000 4.467 -0.577) 4.504 2.210 ( 0.000 4.467 0.577) 4.504 2.609 ( 0.000 1.378 -2.757) 3.082 2.609 ( 0.000 1.378 2.757) 3.082 2.716 ( 0.000 6.105 -3.776) 7.179 2.716 ( 0.000 6.105 3.776) 7.179 2.805 ( 0.000 4.026 -2.664) 4.827 2.805 ( 0.000 4.026 2.664) 4.827 3.526 ( 0.000 -4.012 -1.908) 4.443 3.526 ( 0.000 -4.012 1.908) 4.443 3.827 ( 0.000 -0.814 -3.269) 3.369 3.827 ( 0.000 -0.814 3.269) 3.369 4.114 ( 0.000 0.442 -0.484) 0.656 4.114 ( 0.000 0.442 0.484) 0.656 4.284 ( 0.000 -0.189 -1.218) 1.233 4.284 ( 0.000 -0.189 1.218) 1.233 ======================= Grid point 289 (90/96) ======================= q-point: ( 0.17 0.40 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.719 ( 2.781 6.039 -1.605) 6.839 0.719 ( 2.781 6.039 1.605) 6.839 0.776 ( 2.533 1.061 -2.682) 3.839 0.776 ( 2.533 1.061 2.682) 3.839 0.927 ( -0.384 4.057 -1.754) 4.437 0.927 ( -0.384 4.057 1.754) 4.437 1.013 ( -0.833 -6.085 -0.784) 6.192 1.013 ( -0.833 -6.085 0.784) 6.192 1.064 ( -0.288 0.841 -1.506) 1.748 1.064 ( -0.288 0.841 1.506) 1.748 1.163 ( 1.865 -3.082 -1.136) 3.777 1.163 ( 1.865 -3.082 1.136) 3.777 1.252 ( -3.873 1.297 -1.147) 4.243 1.252 ( -3.873 1.297 1.147) 4.243 1.361 ( -0.569 -2.793 -0.968) 3.010 1.361 ( -0.569 -2.793 0.968) 3.010 1.467 ( 1.684 0.858 -1.076) 2.175 1.467 ( 1.684 0.858 1.076) 2.175 1.612 ( -1.686 -1.319 -0.912) 2.327 1.612 ( -1.686 -1.319 0.912) 2.327 2.238 ( 2.612 4.240 -0.447) 5.001 2.238 ( 2.612 4.240 0.447) 5.001 2.587 ( -2.228 0.951 -2.037) 3.165 2.587 ( -2.228 0.951 2.037) 3.165 2.722 ( 0.635 6.320 -4.118) 7.569 2.722 ( 0.635 6.320 4.118) 7.569 2.797 ( -0.669 4.681 -2.755) 5.473 2.797 ( -0.669 4.681 2.755) 5.473 3.543 ( 1.777 -3.886 -1.926) 4.687 3.543 ( 1.777 -3.886 1.926) 4.687 3.807 ( -2.045 -1.112 -3.049) 3.836 3.807 ( -2.045 -1.112 3.049) 3.836 4.131 ( 1.567 0.606 -0.575) 1.776 4.131 ( 1.567 0.606 0.575) 1.776 4.277 ( -0.715 -0.032 -1.073) 1.290 4.277 ( -0.715 -0.032 1.073) 1.290 ======================= Grid point 291 (91/96) ======================= q-point: ( 0.33 0.40 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.769 ( 1.996 4.324 -1.635) 5.035 0.769 ( 1.996 4.324 1.635) 5.035 0.848 ( 4.173 2.109 -2.064) 5.110 0.848 ( 4.173 2.109 2.064) 5.110 0.924 ( 0.168 3.990 -0.581) 4.035 0.924 ( 0.168 3.990 0.581) 4.035 0.995 ( -0.947 -4.604 -0.906) 4.787 0.995 ( -0.947 -4.604 0.906) 4.787 1.060 ( -0.234 1.273 -1.447) 1.942 1.060 ( -0.234 1.273 1.447) 1.942 1.170 ( -2.537 1.867 -0.814) 3.254 1.170 ( -2.537 1.867 0.814) 3.254 1.209 ( 1.198 -4.339 -0.585) 4.539 1.209 ( 1.198 -4.339 0.585) 4.539 1.326 ( -2.585 -2.096 -0.289) 3.340 1.326 ( -2.585 -2.096 0.289) 3.340 1.501 ( 1.541 -0.148 -0.881) 1.781 1.501 ( 1.541 -0.148 0.881) 1.781 1.577 ( -1.562 -2.157 -1.370) 2.995 1.577 ( -1.562 -2.157 1.370) 2.995 2.303 ( 3.660 3.973 -0.188) 5.405 2.303 ( 3.660 3.973 0.188) 5.405 2.527 ( -3.553 0.056 -1.047) 3.704 2.527 ( -3.553 0.056 1.047) 3.704 2.739 ( 0.987 6.658 -4.252) 7.961 2.739 ( 0.987 6.658 4.252) 7.961 2.781 ( -0.909 5.880 -3.149) 6.732 2.781 ( -0.909 5.880 3.149) 6.732 3.595 ( 3.387 -3.402 -1.964) 5.187 3.595 ( 3.387 -3.402 1.964) 5.187 3.750 ( -3.586 -1.820 -2.550) 4.762 3.750 ( -3.586 -1.820 2.550) 4.762 4.170 ( 2.283 0.863 -0.634) 2.522 4.170 ( 2.283 0.863 0.634) 2.522 4.255 ( -1.455 0.287 -0.769) 1.671 4.255 ( -1.455 0.287 0.769) 1.671 ======================= Grid point 293 (92/96) ======================= q-point: (-0.50 0.40 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.791 ( 0.000 3.455 -0.000) 3.455 0.791 ( 0.000 3.455 0.000) 3.455 0.895 ( 0.000 3.988 0.000) 3.988 0.895 ( 0.000 3.988 0.000) 3.988 0.932 ( -0.000 2.315 0.000) 2.315 0.932 ( 0.000 2.315 0.000) 2.315 0.983 ( 0.000 -3.187 0.000) 3.187 0.983 ( 0.000 -3.187 0.000) 3.187 1.053 ( 0.000 3.593 0.000) 3.593 1.053 ( 0.000 3.593 0.000) 3.593 1.142 ( 0.000 -1.482 0.000) 1.482 1.142 ( -0.000 -1.482 0.000) 1.482 1.231 ( -0.000 -3.499 0.000) 3.499 1.231 ( 0.000 -3.499 0.000) 3.499 1.288 ( 0.000 -2.342 -0.000) 2.342 1.288 ( 0.000 -2.342 0.000) 2.342 1.519 ( -0.000 -0.300 0.000) 0.300 1.519 ( 0.000 -0.300 0.000) 0.300 1.559 ( 0.000 -2.561 0.000) 2.561 1.559 ( 0.000 -2.561 0.000) 2.561 2.353 ( 0.000 4.559 0.000) 4.559 2.353 ( 0.000 4.559 0.000) 4.559 2.477 ( 0.000 -1.047 0.000) 1.047 2.477 ( 0.000 -1.047 0.000) 1.047 2.755 ( -0.000 6.802 -0.000) 6.802 2.755 ( -0.000 6.802 0.000) 6.802 2.766 ( 0.000 6.410 -0.000) 6.410 2.766 ( 0.000 6.410 0.000) 6.410 3.664 ( -0.000 -2.293 -0.000) 2.293 3.664 ( -0.000 -2.293 0.000) 2.293 3.680 ( 0.000 -2.990 -0.000) 2.990 3.680 ( 0.000 -2.990 0.000) 2.990 4.207 ( 0.000 1.250 0.000) 1.250 4.207 ( -0.000 1.250 0.000) 1.250 4.227 ( 0.000 0.165 -0.000) 0.165 4.227 ( 0.000 0.165 0.000) 0.165 ======================= Grid point 301 (93/96) ======================= q-point: ( 0.00 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.744 ( 0.000 -0.000 0.000) 0.000 0.744 ( 0.000 0.000 0.000) 0.000 0.829 ( 0.000 -0.000 -0.000) 0.000 0.829 ( 0.000 0.000 0.000) 0.000 0.896 ( 0.000 0.000 -0.000) 0.000 0.896 ( 0.000 0.000 0.000) 0.000 0.999 ( 0.000 0.000 0.000) 0.000 0.999 ( 0.000 0.000 0.000) 0.000 1.089 ( 0.000 -0.000 -0.000) 0.000 1.089 ( 0.000 0.000 -0.000) 0.000 1.091 ( 0.000 -0.000 0.000) 0.000 1.091 ( 0.000 0.000 0.000) 0.000 1.285 ( 0.000 0.000 0.000) 0.000 1.285 ( 0.000 0.000 0.000) 0.000 1.338 ( 0.000 0.000 -0.000) 0.000 1.338 ( 0.000 0.000 0.000) 0.000 1.465 ( 0.000 0.000 0.000) 0.000 1.465 ( 0.000 0.000 0.000) 0.000 1.621 ( 0.000 0.000 0.000) 0.000 1.621 ( 0.000 0.000 0.000) 0.000 2.259 ( 0.000 0.000 0.000) 0.000 2.259 ( 0.000 0.000 0.000) 0.000 2.616 ( 0.000 0.000 0.000) 0.000 2.616 ( 0.000 0.000 0.000) 0.000 2.802 ( 0.000 -0.000 -0.000) 0.000 2.802 ( 0.000 -0.000 0.000) 0.000 2.837 ( 0.000 0.000 -0.000) 0.000 2.837 ( 0.000 0.000 0.000) 0.000 3.483 ( 0.000 0.000 0.000) 0.000 3.483 ( 0.000 0.000 0.000) 0.000 3.815 ( 0.000 0.000 0.000) 0.000 3.815 ( 0.000 0.000 0.000) 0.000 4.120 ( 0.000 0.000 0.000) 0.000 4.120 ( 0.000 0.000 0.000) 0.000 4.280 ( 0.000 -0.000 0.000) 0.000 4.280 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 305 (94/96) ======================= q-point: ( 0.17 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.779 ( 3.253 -0.000 0.000) 3.253 0.779 ( 3.253 0.000 0.000) 3.253 0.840 ( 1.063 -0.000 -0.000) 1.063 0.840 ( 1.063 -0.000 0.000) 1.063 0.894 ( -0.169 0.000 0.000) 0.169 0.894 ( -0.169 0.000 0.000) 0.169 0.995 ( -0.276 0.000 0.000) 0.276 0.995 ( -0.276 0.000 0.000) 0.276 1.090 ( -0.080 -0.000 0.000) 0.080 1.090 ( -0.080 0.000 0.000) 0.080 1.101 ( 1.152 -0.000 0.000) 1.152 1.101 ( 1.152 0.000 0.000) 1.152 1.290 ( 0.117 -0.000 -0.000) 0.117 1.290 ( 0.117 0.000 -0.000) 0.117 1.302 ( -3.167 -0.000 0.000) 3.167 1.302 ( -3.167 0.000 0.000) 3.167 1.480 ( 1.169 -0.000 0.000) 1.169 1.480 ( 1.169 0.000 0.000) 1.169 1.595 ( -2.297 -0.000 0.000) 2.297 1.595 ( -2.297 0.000 0.000) 2.297 2.284 ( 2.412 0.000 0.000) 2.412 2.284 ( 2.412 0.000 0.000) 2.412 2.591 ( -2.543 0.000 0.000) 2.543 2.591 ( -2.543 0.000 0.000) 2.543 2.806 ( 0.465 -0.000 -0.000) 0.465 2.806 ( 0.465 0.000 0.000) 0.465 2.841 ( 0.322 0.000 -0.000) 0.322 2.841 ( 0.322 0.000 0.000) 0.322 3.501 ( 1.843 0.000 0.000) 1.843 3.501 ( 1.843 0.000 0.000) 1.843 3.791 ( -2.359 0.000 0.000) 2.359 3.791 ( -2.359 0.000 0.000) 2.359 4.137 ( 1.700 0.000 0.000) 1.700 4.137 ( 1.700 0.000 0.000) 1.700 4.275 ( -0.534 0.000 0.000) 0.534 4.275 ( -0.534 0.000 0.000) 0.534 ======================= Grid point 309 (95/96) ======================= q-point: ( 0.33 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.844 ( 2.274 -0.000 -0.000) 2.274 0.844 ( 2.274 0.000 0.000) 2.274 0.882 ( 3.793 -0.000 -0.000) 3.793 0.882 ( 3.793 -0.000 0.000) 3.793 0.888 ( -0.452 0.000 0.000) 0.452 0.888 ( -0.452 0.000 0.000) 0.452 0.990 ( -0.424 -0.000 0.000) 0.424 0.990 ( -0.424 0.000 0.000) 0.424 1.092 ( 0.561 -0.000 0.000) 0.561 1.092 ( 0.561 0.000 0.000) 0.561 1.131 ( 1.652 -0.000 0.000) 1.652 1.131 ( 1.652 0.000 0.000) 1.652 1.231 ( -3.507 -0.000 0.000) 3.507 1.231 ( -3.507 0.000 0.000) 3.507 1.273 ( -2.051 -0.000 0.000) 2.051 1.273 ( -2.051 0.000 0.000) 2.051 1.503 ( 1.039 -0.000 0.000) 1.039 1.503 ( 1.039 0.000 0.000) 1.039 1.549 ( -1.995 -0.000 0.000) 1.995 1.549 ( -1.995 0.000 0.000) 1.995 2.348 ( 3.898 -0.000 0.000) 3.898 2.348 ( 3.898 0.000 0.000) 3.898 2.522 ( -4.264 -0.000 0.000) 4.264 2.522 ( -4.264 0.000 0.000) 4.264 2.820 ( 0.870 -0.000 -0.000) 0.870 2.820 ( 0.870 0.000 0.000) 0.870 2.844 ( -0.067 -0.000 -0.000) 0.067 2.844 ( -0.067 0.000 0.000) 0.067 3.556 ( 3.691 0.000 0.000) 3.691 3.556 ( 3.691 0.000 0.000) 3.691 3.727 ( -4.052 0.000 0.000) 4.052 3.727 ( -4.052 0.000 0.000) 4.052 4.179 ( 2.385 0.000 0.000) 2.385 4.179 ( 2.385 0.000 0.000) 2.385 4.258 ( -1.280 0.000 0.000) 1.280 4.258 ( -1.280 0.000 0.000) 1.280 ======================= Grid point 313 (96/96) ======================= q-point: (-0.50 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.874 ( -0.129 -4.407 -0.000) 4.409 0.874 ( -0.129 -4.407 0.000) 4.409 0.874 ( 0.129 4.407 0.000) 4.409 0.874 ( 0.129 4.407 0.000) 4.409 0.958 ( -3.039 -0.029 0.000) 3.039 0.958 ( -3.039 -0.029 0.000) 3.039 0.958 ( 3.039 0.029 0.000) 3.039 0.958 ( 3.039 0.029 0.000) 3.039 1.124 ( -1.878 -0.604 0.000) 1.973 1.124 ( -1.878 -0.604 0.000) 1.973 1.124 ( 1.878 0.604 0.000) 1.973 1.124 ( 1.878 0.604 0.000) 1.973 1.219 ( -0.941 -3.019 0.000) 3.162 1.219 ( -0.941 -3.019 0.000) 3.162 1.219 ( 0.941 3.019 0.000) 3.162 1.219 ( 0.941 3.019 0.000) 3.162 1.521 ( -0.485 -0.744 0.000) 0.888 1.521 ( -0.485 -0.744 0.000) 0.888 1.521 ( 0.485 0.744 0.000) 0.888 1.521 ( 0.485 0.744 0.000) 0.888 2.432 ( -2.721 -2.509 0.000) 3.702 2.432 ( -2.721 -2.509 0.000) 3.702 2.432 ( 2.721 2.509 0.000) 3.702 2.432 ( 2.721 2.509 0.000) 3.702 2.837 ( -0.517 -0.228 -0.000) 0.565 2.837 ( -0.517 -0.228 0.000) 0.565 2.837 ( 0.517 0.228 0.000) 0.565 2.837 ( 0.517 0.228 0.000) 0.565 3.640 ( -4.544 -0.066 0.000) 4.544 3.640 ( -4.544 -0.066 0.000) 4.544 3.640 ( 4.544 0.066 0.000) 4.544 3.640 ( 4.544 0.066 0.000) 4.544 4.224 ( -1.885 -0.194 0.000) 1.895 4.224 ( -1.885 -0.194 0.000) 1.895 4.224 ( 1.885 0.194 0.000) 1.895 4.224 ( 1.885 0.194 0.000) 1.895 =================== 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 3/12960 10.0 12.715 17.175 11.110 0.000 0.000 -0.000 3/12960 20.0 3.776 5.647 3.411 0.000 0.000 -0.000 3/12960 30.0 2.168 3.331 1.967 0.000 0.000 -0.000 3/12960 40.0 1.527 2.392 1.396 0.000 0.000 -0.000 3/12960 50.0 1.186 1.885 1.091 0.000 0.000 -0.000 3/12960 60.0 0.973 1.563 0.899 0.000 0.000 -0.000 3/12960 70.0 0.827 1.338 0.767 0.000 0.000 -0.000 3/12960 80.0 0.721 1.172 0.669 0.000 0.000 -0.000 3/12960 90.0 0.639 1.042 0.593 0.000 0.000 -0.000 3/12960 100.0 0.574 0.939 0.534 0.000 0.000 -0.000 3/12960 110.0 0.521 0.855 0.485 0.000 0.000 -0.000 3/12960 120.0 0.477 0.784 0.444 0.000 0.000 -0.000 3/12960 130.0 0.440 0.725 0.410 0.000 0.000 -0.000 3/12960 140.0 0.409 0.674 0.381 0.000 0.000 -0.000 3/12960 150.0 0.381 0.629 0.355 0.000 0.000 -0.000 3/12960 160.0 0.357 0.590 0.333 0.000 0.000 -0.000 3/12960 170.0 0.336 0.556 0.314 0.000 0.000 -0.000 3/12960 180.0 0.318 0.525 0.296 0.000 0.000 -0.000 3/12960 190.0 0.301 0.498 0.281 0.000 0.000 -0.000 3/12960 200.0 0.286 0.473 0.267 0.000 0.000 -0.000 3/12960 210.0 0.272 0.451 0.254 0.000 0.000 -0.000 3/12960 220.0 0.260 0.430 0.242 0.000 0.000 -0.000 3/12960 230.0 0.249 0.412 0.232 0.000 0.000 -0.000 3/12960 240.0 0.238 0.395 0.222 0.000 0.000 -0.000 3/12960 250.0 0.229 0.379 0.213 0.000 0.000 -0.000 3/12960 260.0 0.220 0.365 0.205 0.000 0.000 -0.000 3/12960 270.0 0.212 0.351 0.198 0.000 0.000 -0.000 3/12960 280.0 0.204 0.339 0.190 0.000 0.000 -0.000 3/12960 290.0 0.197 0.327 0.184 0.000 0.000 -0.000 3/12960 300.0 0.191 0.316 0.178 0.000 0.000 -0.000 3/12960 310.0 0.185 0.306 0.172 0.000 0.000 -0.000 3/12960 320.0 0.179 0.296 0.167 0.000 0.000 -0.000 3/12960 330.0 0.173 0.288 0.162 0.000 0.000 -0.000 3/12960 340.0 0.168 0.279 0.157 0.000 0.000 -0.000 3/12960 350.0 0.163 0.271 0.152 0.000 0.000 -0.000 3/12960 360.0 0.159 0.264 0.148 0.000 0.000 -0.000 3/12960 370.0 0.155 0.257 0.144 0.000 0.000 -0.000 3/12960 380.0 0.151 0.250 0.140 0.000 0.000 -0.000 3/12960 390.0 0.147 0.243 0.137 0.000 0.000 -0.000 3/12960 400.0 0.143 0.237 0.133 0.000 0.000 -0.000 3/12960 410.0 0.140 0.232 0.130 0.000 0.000 -0.000 3/12960 420.0 0.136 0.226 0.127 0.000 0.000 -0.000 3/12960 430.0 0.133 0.221 0.124 0.000 0.000 -0.000 3/12960 440.0 0.130 0.216 0.121 0.000 0.000 -0.000 3/12960 450.0 0.127 0.211 0.119 0.000 0.000 -0.000 3/12960 460.0 0.124 0.207 0.116 0.000 0.000 -0.000 3/12960 470.0 0.122 0.202 0.114 0.000 0.000 -0.000 3/12960 480.0 0.119 0.198 0.111 0.000 0.000 -0.000 3/12960 490.0 0.117 0.194 0.109 0.000 0.000 -0.000 3/12960 500.0 0.114 0.190 0.107 0.000 0.000 -0.000 3/12960 510.0 0.112 0.186 0.105 0.000 0.000 -0.000 3/12960 520.0 0.110 0.183 0.103 0.000 0.000 -0.000 3/12960 530.0 0.108 0.179 0.101 0.000 0.000 -0.000 3/12960 540.0 0.106 0.176 0.099 0.000 0.000 -0.000 3/12960 550.0 0.104 0.173 0.097 0.000 0.000 -0.000 3/12960 560.0 0.102 0.170 0.095 0.000 0.000 -0.000 3/12960 570.0 0.100 0.167 0.094 0.000 0.000 -0.000 3/12960 580.0 0.099 0.164 0.092 0.000 0.000 -0.000 3/12960 590.0 0.097 0.161 0.090 0.000 0.000 -0.000 3/12960 600.0 0.095 0.158 0.089 0.000 0.000 -0.000 3/12960 610.0 0.094 0.156 0.088 0.000 0.000 -0.000 3/12960 620.0 0.092 0.153 0.086 0.000 0.000 -0.000 3/12960 630.0 0.091 0.151 0.085 0.000 0.000 -0.000 3/12960 640.0 0.089 0.149 0.083 0.000 0.000 -0.000 3/12960 650.0 0.088 0.146 0.082 0.000 0.000 -0.000 3/12960 660.0 0.087 0.144 0.081 0.000 0.000 -0.000 3/12960 670.0 0.085 0.142 0.080 0.000 0.000 -0.000 3/12960 680.0 0.084 0.140 0.079 0.000 0.000 -0.000 3/12960 690.0 0.083 0.138 0.077 0.000 0.000 -0.000 3/12960 700.0 0.082 0.136 0.076 0.000 0.000 -0.000 3/12960 710.0 0.081 0.134 0.075 0.000 0.000 -0.000 3/12960 720.0 0.080 0.132 0.074 0.000 0.000 -0.000 3/12960 730.0 0.078 0.130 0.073 0.000 0.000 -0.000 3/12960 740.0 0.077 0.128 0.072 0.000 0.000 -0.000 3/12960 750.0 0.076 0.127 0.071 0.000 0.000 -0.000 3/12960 760.0 0.075 0.125 0.070 0.000 0.000 -0.000 3/12960 770.0 0.074 0.123 0.069 0.000 0.000 -0.000 3/12960 780.0 0.073 0.122 0.068 0.000 0.000 -0.000 3/12960 790.0 0.073 0.120 0.068 0.000 0.000 -0.000 3/12960 800.0 0.072 0.119 0.067 0.000 0.000 -0.000 3/12960 810.0 0.071 0.117 0.066 0.000 0.000 -0.000 3/12960 820.0 0.070 0.116 0.065 0.000 0.000 -0.000 3/12960 830.0 0.069 0.115 0.064 0.000 0.000 -0.000 3/12960 840.0 0.068 0.113 0.064 0.000 0.000 -0.000 3/12960 850.0 0.067 0.112 0.063 0.000 0.000 -0.000 3/12960 860.0 0.067 0.111 0.062 0.000 0.000 -0.000 3/12960 870.0 0.066 0.109 0.061 0.000 0.000 -0.000 3/12960 880.0 0.065 0.108 0.061 0.000 0.000 -0.000 3/12960 890.0 0.064 0.107 0.060 0.000 0.000 -0.000 3/12960 900.0 0.064 0.106 0.059 0.000 0.000 -0.000 3/12960 910.0 0.063 0.105 0.059 0.000 0.000 -0.000 3/12960 920.0 0.062 0.103 0.058 0.000 0.000 -0.000 3/12960 930.0 0.062 0.102 0.057 0.000 0.000 -0.000 3/12960 940.0 0.061 0.101 0.057 0.000 0.000 -0.000 3/12960 950.0 0.060 0.100 0.056 0.000 0.000 -0.000 3/12960 960.0 0.060 0.099 0.056 0.000 0.000 -0.000 3/12960 970.0 0.059 0.098 0.055 0.000 0.000 -0.000 3/12960 980.0 0.058 0.097 0.054 0.000 0.000 -0.000 3/12960 990.0 0.058 0.096 0.054 0.000 0.000 -0.000 3/12960 1000.0 0.057 0.095 0.053 0.000 0.000 -0.000 3/12960 Thermal conductivity related properties were written into "kappa-m6106.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 21:04:59]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|