----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 07:31:34]------------------------- Compiled with OpenMP support (max 48 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 8.211296030000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.962044250000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.468531929999999 Atomic positions (fractional): *1 S 0.73768319322109 0.25000000000000 0.11092156822181 32.065 2 S 0.26231680677891 0.75000000000000 0.88907843177819 32.065 3 S 0.23768319322109 0.25000000000000 0.38907843177819 32.065 4 S 0.76231680677891 0.75000000000000 0.61092156822181 32.065 *5 K 0.64664995919880 0.75000000000000 0.92577279776913 39.098 6 K 0.35335004080120 0.25000000000000 0.07422720223087 39.098 7 K 0.14664995919880 0.75000000000000 0.57422720223087 39.098 8 K 0.85335004080120 0.25000000000000 0.42577279776913 39.098 *9 Rb 0.97655477328846 0.25000000000000 0.82383171945842 85.468 10 Rb 0.02344522671154 0.75000000000000 0.17616828054158 85.468 11 Rb 0.47655477328846 0.25000000000000 0.67616828054158 85.468 12 Rb 0.52344522671154 0.75000000000000 0.32383171945842 85.468 -------------------------------- unit cell --------------------------------- Lattice vectors: a 8.211296030000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.962044250000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.468531929999999 Atomic positions (fractional): *1 S 0.73768319322109 0.25000000000000 0.11092156822181 32.065 > 1 2 S 0.26231680677891 0.75000000000000 0.88907843177819 32.065 > 2 3 S 0.23768319322109 0.25000000000000 0.38907843177819 32.065 > 3 4 S 0.76231680677891 0.75000000000000 0.61092156822181 32.065 > 4 *5 K 0.64664995919880 0.75000000000000 0.92577279776913 39.098 > 5 6 K 0.35335004080120 0.25000000000000 0.07422720223087 39.098 > 6 7 K 0.14664995919880 0.75000000000000 0.57422720223087 39.098 > 7 8 K 0.85335004080120 0.25000000000000 0.42577279776913 39.098 > 8 *9 Rb 0.97655477328846 0.25000000000000 0.82383171945842 85.468 > 9 10 Rb 0.02344522671154 0.75000000000000 0.17616828054158 85.468 > 10 11 Rb 0.47655477328846 0.25000000000000 0.67616828054158 85.468 > 11 12 Rb 0.52344522671154 0.75000000000000 0.32383171945842 85.468 > 12 -------------------------------- super cell -------------------------------- Lattice vectors: a 16.422592059999999 0.000000000000000 0.000000000000000 b 0.000000000000000 14.886132750000000 0.000000000000000 c 0.000000000000000 0.000000000000000 18.937063859999999 Atomic positions (fractional): *1 S 0.36884159661054 0.08333333333333 0.05546078411091 32.065 > 1 2 S 0.86884159661054 0.08333333333333 0.05546078411091 32.065 > 1 3 S 0.36884159661054 0.41666666666667 0.05546078411091 32.065 > 1 4 S 0.86884159661054 0.41666666666667 0.05546078411091 32.065 > 1 5 S 0.36884159661054 0.75000000000000 0.05546078411091 32.065 > 1 6 S 0.86884159661054 0.75000000000000 0.05546078411091 32.065 > 1 7 S 0.36884159661054 0.08333333333333 0.55546078411091 32.065 > 1 8 S 0.86884159661054 0.08333333333333 0.55546078411091 32.065 > 1 9 S 0.36884159661054 0.41666666666667 0.55546078411091 32.065 > 1 10 S 0.86884159661054 0.41666666666667 0.55546078411091 32.065 > 1 11 S 0.36884159661054 0.75000000000000 0.55546078411091 32.065 > 1 12 S 0.86884159661054 0.75000000000000 0.55546078411091 32.065 > 1 13 S 0.13115840338946 0.25000000000000 0.44453921588909 32.065 > 2 14 S 0.63115840338946 0.25000000000000 0.44453921588909 32.065 > 2 15 S 0.13115840338946 0.58333333333333 0.44453921588909 32.065 > 2 16 S 0.63115840338946 0.58333333333333 0.44453921588909 32.065 > 2 17 S 0.13115840338946 0.91666666666667 0.44453921588909 32.065 > 2 18 S 0.63115840338946 0.91666666666667 0.44453921588909 32.065 > 2 19 S 0.13115840338946 0.25000000000000 0.94453921588909 32.065 > 2 20 S 0.63115840338946 0.25000000000000 0.94453921588909 32.065 > 2 21 S 0.13115840338946 0.58333333333333 0.94453921588909 32.065 > 2 22 S 0.63115840338946 0.58333333333333 0.94453921588909 32.065 > 2 23 S 0.13115840338946 0.91666666666667 0.94453921588909 32.065 > 2 24 S 0.63115840338946 0.91666666666667 0.94453921588909 32.065 > 2 25 S 0.11884159661054 0.08333333333333 0.19453921588909 32.065 > 3 26 S 0.61884159661054 0.08333333333333 0.19453921588909 32.065 > 3 27 S 0.11884159661054 0.41666666666667 0.19453921588909 32.065 > 3 28 S 0.61884159661054 0.41666666666667 0.19453921588909 32.065 > 3 29 S 0.11884159661054 0.75000000000000 0.19453921588909 32.065 > 3 30 S 0.61884159661054 0.75000000000000 0.19453921588909 32.065 > 3 31 S 0.11884159661054 0.08333333333333 0.69453921588909 32.065 > 3 32 S 0.61884159661054 0.08333333333333 0.69453921588909 32.065 > 3 33 S 0.11884159661054 0.41666666666667 0.69453921588909 32.065 > 3 34 S 0.61884159661054 0.41666666666667 0.69453921588909 32.065 > 3 35 S 0.11884159661054 0.75000000000000 0.69453921588909 32.065 > 3 36 S 0.61884159661054 0.75000000000000 0.69453921588909 32.065 > 3 37 S 0.38115840338946 0.25000000000000 0.30546078411091 32.065 > 4 38 S 0.88115840338946 0.25000000000000 0.30546078411091 32.065 > 4 39 S 0.38115840338946 0.58333333333333 0.30546078411091 32.065 > 4 40 S 0.88115840338946 0.58333333333333 0.30546078411091 32.065 > 4 41 S 0.38115840338946 0.91666666666667 0.30546078411091 32.065 > 4 42 S 0.88115840338946 0.91666666666667 0.30546078411091 32.065 > 4 43 S 0.38115840338946 0.25000000000000 0.80546078411091 32.065 > 4 44 S 0.88115840338946 0.25000000000000 0.80546078411091 32.065 > 4 45 S 0.38115840338946 0.58333333333333 0.80546078411091 32.065 > 4 46 S 0.88115840338946 0.58333333333333 0.80546078411091 32.065 > 4 47 S 0.38115840338946 0.91666666666667 0.80546078411091 32.065 > 4 48 S 0.88115840338946 0.91666666666667 0.80546078411091 32.065 > 4 *49 K 0.32332497959940 0.25000000000000 0.46288639888456 39.098 > 5 50 K 0.82332497959940 0.25000000000000 0.46288639888456 39.098 > 5 51 K 0.32332497959940 0.58333333333333 0.46288639888456 39.098 > 5 52 K 0.82332497959940 0.58333333333333 0.46288639888456 39.098 > 5 53 K 0.32332497959940 0.91666666666667 0.46288639888456 39.098 > 5 54 K 0.82332497959940 0.91666666666667 0.46288639888456 39.098 > 5 55 K 0.32332497959940 0.25000000000000 0.96288639888456 39.098 > 5 56 K 0.82332497959940 0.25000000000000 0.96288639888456 39.098 > 5 57 K 0.32332497959940 0.58333333333333 0.96288639888456 39.098 > 5 58 K 0.82332497959940 0.58333333333333 0.96288639888456 39.098 > 5 59 K 0.32332497959940 0.91666666666667 0.96288639888456 39.098 > 5 60 K 0.82332497959940 0.91666666666667 0.96288639888456 39.098 > 5 61 K 0.17667502040060 0.08333333333333 0.03711360111544 39.098 > 6 62 K 0.67667502040060 0.08333333333333 0.03711360111544 39.098 > 6 63 K 0.17667502040060 0.41666666666667 0.03711360111544 39.098 > 6 64 K 0.67667502040060 0.41666666666667 0.03711360111544 39.098 > 6 65 K 0.17667502040060 0.75000000000000 0.03711360111544 39.098 > 6 66 K 0.67667502040060 0.75000000000000 0.03711360111544 39.098 > 6 67 K 0.17667502040060 0.08333333333333 0.53711360111544 39.098 > 6 68 K 0.67667502040060 0.08333333333333 0.53711360111544 39.098 > 6 69 K 0.17667502040060 0.41666666666667 0.53711360111544 39.098 > 6 70 K 0.67667502040060 0.41666666666667 0.53711360111544 39.098 > 6 71 K 0.17667502040060 0.75000000000000 0.53711360111544 39.098 > 6 72 K 0.67667502040060 0.75000000000000 0.53711360111544 39.098 > 6 73 K 0.07332497959940 0.25000000000000 0.28711360111544 39.098 > 7 74 K 0.57332497959940 0.25000000000000 0.28711360111544 39.098 > 7 75 K 0.07332497959940 0.58333333333333 0.28711360111544 39.098 > 7 76 K 0.57332497959940 0.58333333333333 0.28711360111544 39.098 > 7 77 K 0.07332497959940 0.91666666666667 0.28711360111544 39.098 > 7 78 K 0.57332497959940 0.91666666666667 0.28711360111544 39.098 > 7 79 K 0.07332497959940 0.25000000000000 0.78711360111544 39.098 > 7 80 K 0.57332497959940 0.25000000000000 0.78711360111544 39.098 > 7 81 K 0.07332497959940 0.58333333333333 0.78711360111544 39.098 > 7 82 K 0.57332497959940 0.58333333333333 0.78711360111544 39.098 > 7 83 K 0.07332497959940 0.91666666666667 0.78711360111544 39.098 > 7 84 K 0.57332497959940 0.91666666666667 0.78711360111544 39.098 > 7 85 K 0.42667502040060 0.08333333333333 0.21288639888456 39.098 > 8 86 K 0.92667502040060 0.08333333333333 0.21288639888456 39.098 > 8 87 K 0.42667502040060 0.41666666666667 0.21288639888456 39.098 > 8 88 K 0.92667502040060 0.41666666666667 0.21288639888456 39.098 > 8 89 K 0.42667502040060 0.75000000000000 0.21288639888456 39.098 > 8 90 K 0.92667502040060 0.75000000000000 0.21288639888456 39.098 > 8 91 K 0.42667502040060 0.08333333333333 0.71288639888456 39.098 > 8 92 K 0.92667502040060 0.08333333333333 0.71288639888456 39.098 > 8 93 K 0.42667502040060 0.41666666666667 0.71288639888456 39.098 > 8 94 K 0.92667502040060 0.41666666666667 0.71288639888456 39.098 > 8 95 K 0.42667502040060 0.75000000000000 0.71288639888456 39.098 > 8 96 K 0.92667502040060 0.75000000000000 0.71288639888456 39.098 > 8 *97 Rb 0.48827738664423 0.08333333333333 0.41191585972921 85.468 > 9 98 Rb 0.98827738664423 0.08333333333333 0.41191585972921 85.468 > 9 99 Rb 0.48827738664423 0.41666666666667 0.41191585972921 85.468 > 9 100 Rb 0.98827738664423 0.41666666666667 0.41191585972921 85.468 > 9 101 Rb 0.48827738664423 0.75000000000000 0.41191585972921 85.468 > 9 102 Rb 0.98827738664423 0.75000000000000 0.41191585972921 85.468 > 9 103 Rb 0.48827738664423 0.08333333333333 0.91191585972921 85.468 > 9 104 Rb 0.98827738664423 0.08333333333333 0.91191585972921 85.468 > 9 105 Rb 0.48827738664423 0.41666666666667 0.91191585972921 85.468 > 9 106 Rb 0.98827738664423 0.41666666666667 0.91191585972921 85.468 > 9 107 Rb 0.48827738664423 0.75000000000000 0.91191585972921 85.468 > 9 108 Rb 0.98827738664423 0.75000000000000 0.91191585972921 85.468 > 9 109 Rb 0.01172261335577 0.25000000000000 0.08808414027079 85.468 > 10 110 Rb 0.51172261335577 0.25000000000000 0.08808414027079 85.468 > 10 111 Rb 0.01172261335577 0.58333333333333 0.08808414027079 85.468 > 10 112 Rb 0.51172261335577 0.58333333333333 0.08808414027079 85.468 > 10 113 Rb 0.01172261335577 0.91666666666667 0.08808414027079 85.468 > 10 114 Rb 0.51172261335577 0.91666666666667 0.08808414027079 85.468 > 10 115 Rb 0.01172261335577 0.25000000000000 0.58808414027079 85.468 > 10 116 Rb 0.51172261335577 0.25000000000000 0.58808414027079 85.468 > 10 117 Rb 0.01172261335577 0.58333333333333 0.58808414027079 85.468 > 10 118 Rb 0.51172261335577 0.58333333333333 0.58808414027079 85.468 > 10 119 Rb 0.01172261335577 0.91666666666667 0.58808414027079 85.468 > 10 120 Rb 0.51172261335577 0.91666666666667 0.58808414027079 85.468 > 10 121 Rb 0.23827738664423 0.08333333333333 0.33808414027079 85.468 > 11 122 Rb 0.73827738664423 0.08333333333333 0.33808414027079 85.468 > 11 123 Rb 0.23827738664423 0.41666666666667 0.33808414027079 85.468 > 11 124 Rb 0.73827738664423 0.41666666666667 0.33808414027079 85.468 > 11 125 Rb 0.23827738664423 0.75000000000000 0.33808414027079 85.468 > 11 126 Rb 0.73827738664423 0.75000000000000 0.33808414027079 85.468 > 11 127 Rb 0.23827738664423 0.08333333333333 0.83808414027079 85.468 > 11 128 Rb 0.73827738664423 0.08333333333333 0.83808414027079 85.468 > 11 129 Rb 0.23827738664423 0.41666666666667 0.83808414027079 85.468 > 11 130 Rb 0.73827738664423 0.41666666666667 0.83808414027079 85.468 > 11 131 Rb 0.23827738664423 0.75000000000000 0.83808414027079 85.468 > 11 132 Rb 0.73827738664423 0.75000000000000 0.83808414027079 85.468 > 11 133 Rb 0.26172261335577 0.25000000000000 0.16191585972921 85.468 > 12 134 Rb 0.76172261335577 0.25000000000000 0.16191585972921 85.468 > 12 135 Rb 0.26172261335577 0.58333333333333 0.16191585972921 85.468 > 12 136 Rb 0.76172261335577 0.58333333333333 0.16191585972921 85.468 > 12 137 Rb 0.26172261335577 0.91666666666667 0.16191585972921 85.468 > 12 138 Rb 0.76172261335577 0.91666666666667 0.16191585972921 85.468 > 12 139 Rb 0.26172261335577 0.25000000000000 0.66191585972921 85.468 > 12 140 Rb 0.76172261335577 0.25000000000000 0.66191585972921 85.468 > 12 141 Rb 0.26172261335577 0.58333333333333 0.66191585972921 85.468 > 12 142 Rb 0.76172261335577 0.58333333333333 0.66191585972921 85.468 > 12 143 Rb 0.26172261335577 0.91666666666667 0.66191585972921 85.468 > 12 144 Rb 0.76172261335577 0.91666666666667 0.66191585972921 85.468 > 12 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.6860969 0.0000000 0.0000000 0.0000000 3.6130858 0.0000000 0.0000000 0.0000000 3.6380101 -------------------------- Born effective charges -------------------------- 1 S -2.1265868 0.0000000 0.0195875 0.0000000 -2.1141289 0.0000000 -0.0364150 0.0000000 -2.1037564 2 S -2.1265868 0.0000000 0.0195875 0.0000000 -2.1141289 0.0000000 -0.0364150 0.0000000 -2.1037564 3 S -2.1265868 0.0000000 -0.0195875 0.0000000 -2.1141289 0.0000000 0.0364150 0.0000000 -2.1037564 4 S -2.1265868 0.0000000 -0.0195875 0.0000000 -2.1141289 0.0000000 0.0364150 0.0000000 -2.1037564 5 K 0.9900594 0.0000000 0.0351863 0.0000000 0.9484012 0.0000000 0.0161837 0.0000000 1.0134819 6 K 0.9900594 0.0000000 0.0351863 0.0000000 0.9484012 0.0000000 0.0161837 0.0000000 1.0134819 7 K 0.9900594 0.0000000 -0.0351863 0.0000000 0.9484012 0.0000000 -0.0161837 0.0000000 1.0134819 8 K 0.9900594 0.0000000 -0.0351863 0.0000000 0.9484012 0.0000000 -0.0161837 0.0000000 1.0134819 9 Rb 1.1365274 0.0000000 0.0328664 0.0000000 1.1657277 0.0000000 0.0362424 0.0000000 1.0902745 10 Rb 1.1365274 0.0000000 0.0328664 0.0000000 1.1657277 0.0000000 0.0362424 0.0000000 1.0902745 11 Rb 1.1365274 0.0000000 -0.0328664 0.0000000 1.1657277 0.0000000 -0.0362424 0.0000000 1.0902745 12 Rb 1.1365274 0.0000000 -0.0328664 0.0000000 1.1657277 0.0000000 -0.0362424 0.0000000 1.0902745 ---------------------------------------------------------------------------- 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): 0.003 Solver_block: 100 / 240 - Time: 0.323 Solver_block: 200 / 240 - Time: 0.311 Solver_block: 240 / 240 - Time: 0.174 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.826 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) 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 (yy) 0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 07:31:46]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 07:31:46]------------------------- Compiled with OpenMP support (max 48 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 8.211296030000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.962044250000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.468531929999999 Atomic positions (fractional): 1 S 0.73768319322109 0.25000000000000 0.11092156822181 32.065 2 S 0.26231680677891 0.75000000000000 0.88907843177819 32.065 3 S 0.23768319322109 0.25000000000000 0.38907843177819 32.065 4 S 0.76231680677891 0.75000000000000 0.61092156822181 32.065 5 K 0.64664995919880 0.75000000000000 0.92577279776913 39.098 6 K 0.35335004080120 0.25000000000000 0.07422720223087 39.098 7 K 0.14664995919880 0.75000000000000 0.57422720223087 39.098 8 K 0.85335004080120 0.25000000000000 0.42577279776913 39.098 9 Rb 0.97655477328846 0.25000000000000 0.82383171945842 85.468 10 Rb 0.02344522671154 0.75000000000000 0.17616828054158 85.468 11 Rb 0.47655477328846 0.25000000000000 0.67616828054158 85.468 12 Rb 0.52344522671154 0.75000000000000 0.32383171945842 85.468 -------------------------------- supercell --------------------------------- Lattice vectors: a 16.422592059999999 0.000000000000000 0.000000000000000 b 0.000000000000000 14.886132750000000 0.000000000000000 c 0.000000000000000 0.000000000000000 18.937063859999999 Atomic positions (fractional): 1 S 0.36884159661054 0.08333333333333 0.05546078411091 32.065 > 1 2 S 0.86884159661054 0.08333333333333 0.05546078411091 32.065 > 1 3 S 0.36884159661054 0.41666666666667 0.05546078411091 32.065 > 1 4 S 0.86884159661054 0.41666666666667 0.05546078411091 32.065 > 1 5 S 0.36884159661054 0.75000000000000 0.05546078411091 32.065 > 1 6 S 0.86884159661054 0.75000000000000 0.05546078411091 32.065 > 1 7 S 0.36884159661054 0.08333333333333 0.55546078411091 32.065 > 1 8 S 0.86884159661054 0.08333333333333 0.55546078411091 32.065 > 1 9 S 0.36884159661054 0.41666666666667 0.55546078411091 32.065 > 1 10 S 0.86884159661054 0.41666666666667 0.55546078411091 32.065 > 1 11 S 0.36884159661054 0.75000000000000 0.55546078411091 32.065 > 1 12 S 0.86884159661054 0.75000000000000 0.55546078411091 32.065 > 1 13 S 0.13115840338946 0.25000000000000 0.44453921588909 32.065 > 13 14 S 0.63115840338946 0.25000000000000 0.44453921588909 32.065 > 13 15 S 0.13115840338946 0.58333333333333 0.44453921588909 32.065 > 13 16 S 0.63115840338946 0.58333333333333 0.44453921588909 32.065 > 13 17 S 0.13115840338946 0.91666666666667 0.44453921588909 32.065 > 13 18 S 0.63115840338946 0.91666666666667 0.44453921588909 32.065 > 13 19 S 0.13115840338946 0.25000000000000 0.94453921588909 32.065 > 13 20 S 0.63115840338946 0.25000000000000 0.94453921588909 32.065 > 13 21 S 0.13115840338946 0.58333333333333 0.94453921588909 32.065 > 13 22 S 0.63115840338946 0.58333333333333 0.94453921588909 32.065 > 13 23 S 0.13115840338946 0.91666666666667 0.94453921588909 32.065 > 13 24 S 0.63115840338946 0.91666666666667 0.94453921588909 32.065 > 13 25 S 0.11884159661054 0.08333333333333 0.19453921588909 32.065 > 25 26 S 0.61884159661054 0.08333333333333 0.19453921588909 32.065 > 25 27 S 0.11884159661054 0.41666666666667 0.19453921588909 32.065 > 25 28 S 0.61884159661054 0.41666666666667 0.19453921588909 32.065 > 25 29 S 0.11884159661054 0.75000000000000 0.19453921588909 32.065 > 25 30 S 0.61884159661054 0.75000000000000 0.19453921588909 32.065 > 25 31 S 0.11884159661054 0.08333333333333 0.69453921588909 32.065 > 25 32 S 0.61884159661054 0.08333333333333 0.69453921588909 32.065 > 25 33 S 0.11884159661054 0.41666666666667 0.69453921588909 32.065 > 25 34 S 0.61884159661054 0.41666666666667 0.69453921588909 32.065 > 25 35 S 0.11884159661054 0.75000000000000 0.69453921588909 32.065 > 25 36 S 0.61884159661054 0.75000000000000 0.69453921588909 32.065 > 25 37 S 0.38115840338946 0.25000000000000 0.30546078411091 32.065 > 37 38 S 0.88115840338946 0.25000000000000 0.30546078411091 32.065 > 37 39 S 0.38115840338946 0.58333333333333 0.30546078411091 32.065 > 37 40 S 0.88115840338946 0.58333333333333 0.30546078411091 32.065 > 37 41 S 0.38115840338946 0.91666666666667 0.30546078411091 32.065 > 37 42 S 0.88115840338946 0.91666666666667 0.30546078411091 32.065 > 37 43 S 0.38115840338946 0.25000000000000 0.80546078411091 32.065 > 37 44 S 0.88115840338946 0.25000000000000 0.80546078411091 32.065 > 37 45 S 0.38115840338946 0.58333333333333 0.80546078411091 32.065 > 37 46 S 0.88115840338946 0.58333333333333 0.80546078411091 32.065 > 37 47 S 0.38115840338946 0.91666666666667 0.80546078411091 32.065 > 37 48 S 0.88115840338946 0.91666666666667 0.80546078411091 32.065 > 37 49 K 0.32332497959940 0.25000000000000 0.46288639888456 39.098 > 49 50 K 0.82332497959940 0.25000000000000 0.46288639888456 39.098 > 49 51 K 0.32332497959940 0.58333333333333 0.46288639888456 39.098 > 49 52 K 0.82332497959940 0.58333333333333 0.46288639888456 39.098 > 49 53 K 0.32332497959940 0.91666666666667 0.46288639888456 39.098 > 49 54 K 0.82332497959940 0.91666666666667 0.46288639888456 39.098 > 49 55 K 0.32332497959940 0.25000000000000 0.96288639888456 39.098 > 49 56 K 0.82332497959940 0.25000000000000 0.96288639888456 39.098 > 49 57 K 0.32332497959940 0.58333333333333 0.96288639888456 39.098 > 49 58 K 0.82332497959940 0.58333333333333 0.96288639888456 39.098 > 49 59 K 0.32332497959940 0.91666666666667 0.96288639888456 39.098 > 49 60 K 0.82332497959940 0.91666666666667 0.96288639888456 39.098 > 49 61 K 0.17667502040060 0.08333333333333 0.03711360111544 39.098 > 61 62 K 0.67667502040060 0.08333333333333 0.03711360111544 39.098 > 61 63 K 0.17667502040060 0.41666666666667 0.03711360111544 39.098 > 61 64 K 0.67667502040060 0.41666666666667 0.03711360111544 39.098 > 61 65 K 0.17667502040060 0.75000000000000 0.03711360111544 39.098 > 61 66 K 0.67667502040060 0.75000000000000 0.03711360111544 39.098 > 61 67 K 0.17667502040060 0.08333333333333 0.53711360111544 39.098 > 61 68 K 0.67667502040060 0.08333333333333 0.53711360111544 39.098 > 61 69 K 0.17667502040060 0.41666666666667 0.53711360111544 39.098 > 61 70 K 0.67667502040060 0.41666666666667 0.53711360111544 39.098 > 61 71 K 0.17667502040060 0.75000000000000 0.53711360111544 39.098 > 61 72 K 0.67667502040060 0.75000000000000 0.53711360111544 39.098 > 61 73 K 0.07332497959940 0.25000000000000 0.28711360111544 39.098 > 73 74 K 0.57332497959940 0.25000000000000 0.28711360111544 39.098 > 73 75 K 0.07332497959940 0.58333333333333 0.28711360111544 39.098 > 73 76 K 0.57332497959940 0.58333333333333 0.28711360111544 39.098 > 73 77 K 0.07332497959940 0.91666666666667 0.28711360111544 39.098 > 73 78 K 0.57332497959940 0.91666666666667 0.28711360111544 39.098 > 73 79 K 0.07332497959940 0.25000000000000 0.78711360111544 39.098 > 73 80 K 0.57332497959940 0.25000000000000 0.78711360111544 39.098 > 73 81 K 0.07332497959940 0.58333333333333 0.78711360111544 39.098 > 73 82 K 0.57332497959940 0.58333333333333 0.78711360111544 39.098 > 73 83 K 0.07332497959940 0.91666666666667 0.78711360111544 39.098 > 73 84 K 0.57332497959940 0.91666666666667 0.78711360111544 39.098 > 73 85 K 0.42667502040060 0.08333333333333 0.21288639888456 39.098 > 85 86 K 0.92667502040060 0.08333333333333 0.21288639888456 39.098 > 85 87 K 0.42667502040060 0.41666666666667 0.21288639888456 39.098 > 85 88 K 0.92667502040060 0.41666666666667 0.21288639888456 39.098 > 85 89 K 0.42667502040060 0.75000000000000 0.21288639888456 39.098 > 85 90 K 0.92667502040060 0.75000000000000 0.21288639888456 39.098 > 85 91 K 0.42667502040060 0.08333333333333 0.71288639888456 39.098 > 85 92 K 0.92667502040060 0.08333333333333 0.71288639888456 39.098 > 85 93 K 0.42667502040060 0.41666666666667 0.71288639888456 39.098 > 85 94 K 0.92667502040060 0.41666666666667 0.71288639888456 39.098 > 85 95 K 0.42667502040060 0.75000000000000 0.71288639888456 39.098 > 85 96 K 0.92667502040060 0.75000000000000 0.71288639888456 39.098 > 85 97 Rb 0.48827738664423 0.08333333333333 0.41191585972921 85.468 > 97 98 Rb 0.98827738664423 0.08333333333333 0.41191585972921 85.468 > 97 99 Rb 0.48827738664423 0.41666666666667 0.41191585972921 85.468 > 97 100 Rb 0.98827738664423 0.41666666666667 0.41191585972921 85.468 > 97 101 Rb 0.48827738664423 0.75000000000000 0.41191585972921 85.468 > 97 102 Rb 0.98827738664423 0.75000000000000 0.41191585972921 85.468 > 97 103 Rb 0.48827738664423 0.08333333333333 0.91191585972921 85.468 > 97 104 Rb 0.98827738664423 0.08333333333333 0.91191585972921 85.468 > 97 105 Rb 0.48827738664423 0.41666666666667 0.91191585972921 85.468 > 97 106 Rb 0.98827738664423 0.41666666666667 0.91191585972921 85.468 > 97 107 Rb 0.48827738664423 0.75000000000000 0.91191585972921 85.468 > 97 108 Rb 0.98827738664423 0.75000000000000 0.91191585972921 85.468 > 97 109 Rb 0.01172261335577 0.25000000000000 0.08808414027079 85.468 > 109 110 Rb 0.51172261335577 0.25000000000000 0.08808414027079 85.468 > 109 111 Rb 0.01172261335577 0.58333333333333 0.08808414027079 85.468 > 109 112 Rb 0.51172261335577 0.58333333333333 0.08808414027079 85.468 > 109 113 Rb 0.01172261335577 0.91666666666667 0.08808414027079 85.468 > 109 114 Rb 0.51172261335577 0.91666666666667 0.08808414027079 85.468 > 109 115 Rb 0.01172261335577 0.25000000000000 0.58808414027079 85.468 > 109 116 Rb 0.51172261335577 0.25000000000000 0.58808414027079 85.468 > 109 117 Rb 0.01172261335577 0.58333333333333 0.58808414027079 85.468 > 109 118 Rb 0.51172261335577 0.58333333333333 0.58808414027079 85.468 > 109 119 Rb 0.01172261335577 0.91666666666667 0.58808414027079 85.468 > 109 120 Rb 0.51172261335577 0.91666666666667 0.58808414027079 85.468 > 109 121 Rb 0.23827738664423 0.08333333333333 0.33808414027079 85.468 > 121 122 Rb 0.73827738664423 0.08333333333333 0.33808414027079 85.468 > 121 123 Rb 0.23827738664423 0.41666666666667 0.33808414027079 85.468 > 121 124 Rb 0.73827738664423 0.41666666666667 0.33808414027079 85.468 > 121 125 Rb 0.23827738664423 0.75000000000000 0.33808414027079 85.468 > 121 126 Rb 0.73827738664423 0.75000000000000 0.33808414027079 85.468 > 121 127 Rb 0.23827738664423 0.08333333333333 0.83808414027079 85.468 > 121 128 Rb 0.73827738664423 0.08333333333333 0.83808414027079 85.468 > 121 129 Rb 0.23827738664423 0.41666666666667 0.83808414027079 85.468 > 121 130 Rb 0.73827738664423 0.41666666666667 0.83808414027079 85.468 > 121 131 Rb 0.23827738664423 0.75000000000000 0.83808414027079 85.468 > 121 132 Rb 0.73827738664423 0.75000000000000 0.83808414027079 85.468 > 121 133 Rb 0.26172261335577 0.25000000000000 0.16191585972921 85.468 > 133 134 Rb 0.76172261335577 0.25000000000000 0.16191585972921 85.468 > 133 135 Rb 0.26172261335577 0.58333333333333 0.16191585972921 85.468 > 133 136 Rb 0.76172261335577 0.58333333333333 0.16191585972921 85.468 > 133 137 Rb 0.26172261335577 0.91666666666667 0.16191585972921 85.468 > 133 138 Rb 0.76172261335577 0.91666666666667 0.16191585972921 85.468 > 133 139 Rb 0.26172261335577 0.25000000000000 0.66191585972921 85.468 > 133 140 Rb 0.76172261335577 0.25000000000000 0.66191585972921 85.468 > 133 141 Rb 0.26172261335577 0.58333333333333 0.66191585972921 85.468 > 133 142 Rb 0.76172261335577 0.58333333333333 0.66191585972921 85.468 > 133 143 Rb 0.26172261335577 0.91666666666667 0.66191585972921 85.468 > 133 144 Rb 0.76172261335577 0.91666666666667 0.66191585972921 85.468 > 133 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.6860969 0.0000000 0.0000000 0.0000000 3.6130858 0.0000000 0.0000000 0.0000000 3.6380101 -------------------------- Born effective charges -------------------------- 1 S -2.1265868 0.0000000 0.0195875 0.0000000 -2.1141289 0.0000000 -0.0364150 0.0000000 -2.1037564 2 S -2.1265868 0.0000000 0.0195875 0.0000000 -2.1141289 0.0000000 -0.0364150 0.0000000 -2.1037564 3 S -2.1265868 0.0000000 -0.0195875 0.0000000 -2.1141289 0.0000000 0.0364150 0.0000000 -2.1037564 4 S -2.1265868 0.0000000 -0.0195875 0.0000000 -2.1141289 0.0000000 0.0364150 0.0000000 -2.1037564 5 K 0.9900594 0.0000000 0.0351863 0.0000000 0.9484012 0.0000000 0.0161837 0.0000000 1.0134819 6 K 0.9900594 0.0000000 0.0351863 0.0000000 0.9484012 0.0000000 0.0161837 0.0000000 1.0134819 7 K 0.9900594 0.0000000 -0.0351863 0.0000000 0.9484012 0.0000000 -0.0161837 0.0000000 1.0134819 8 K 0.9900594 0.0000000 -0.0351863 0.0000000 0.9484012 0.0000000 -0.0161837 0.0000000 1.0134819 9 Rb 1.1365274 0.0000000 0.0328664 0.0000000 1.1657277 0.0000000 0.0362424 0.0000000 1.0902745 10 Rb 1.1365274 0.0000000 0.0328664 0.0000000 1.1657277 0.0000000 0.0362424 0.0000000 1.0902745 11 Rb 1.1365274 0.0000000 -0.0328664 0.0000000 1.1657277 0.0000000 -0.0362424 0.0000000 1.0902745 12 Rb 1.1365274 0.0000000 -0.0328664 0.0000000 1.1657277 0.0000000 -0.0362424 0.0000000 1.0902745 ---------------------------------------------------------------------------- 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 (zzz) 0.00000000 (zzz) 0.00000000 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (xz) 0.00000000 (xz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 07:31:59]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 07:31:59]------------------------- Compiled with OpenMP support (max 48 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 8.211296030000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.962044250000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.468531929999999 Atomic positions (fractional): 1 S 0.73768319322109 0.25000000000000 0.11092156822181 32.065 2 S 0.26231680677891 0.75000000000000 0.88907843177819 32.065 3 S 0.23768319322109 0.25000000000000 0.38907843177819 32.065 4 S 0.76231680677891 0.75000000000000 0.61092156822181 32.065 5 K 0.64664995919880 0.75000000000000 0.92577279776913 39.098 6 K 0.35335004080120 0.25000000000000 0.07422720223087 39.098 7 K 0.14664995919880 0.75000000000000 0.57422720223087 39.098 8 K 0.85335004080120 0.25000000000000 0.42577279776913 39.098 9 Rb 0.97655477328846 0.25000000000000 0.82383171945842 85.468 10 Rb 0.02344522671154 0.75000000000000 0.17616828054158 85.468 11 Rb 0.47655477328846 0.25000000000000 0.67616828054158 85.468 12 Rb 0.52344522671154 0.75000000000000 0.32383171945842 85.468 -------------------------------- supercell --------------------------------- Lattice vectors: a 16.422592059999999 0.000000000000000 0.000000000000000 b 0.000000000000000 14.886132750000000 0.000000000000000 c 0.000000000000000 0.000000000000000 18.937063859999999 Atomic positions (fractional): 1 S 0.36884159661054 0.08333333333333 0.05546078411091 32.065 > 1 2 S 0.86884159661054 0.08333333333333 0.05546078411091 32.065 > 1 3 S 0.36884159661054 0.41666666666667 0.05546078411091 32.065 > 1 4 S 0.86884159661054 0.41666666666667 0.05546078411091 32.065 > 1 5 S 0.36884159661054 0.75000000000000 0.05546078411091 32.065 > 1 6 S 0.86884159661054 0.75000000000000 0.05546078411091 32.065 > 1 7 S 0.36884159661054 0.08333333333333 0.55546078411091 32.065 > 1 8 S 0.86884159661054 0.08333333333333 0.55546078411091 32.065 > 1 9 S 0.36884159661054 0.41666666666667 0.55546078411091 32.065 > 1 10 S 0.86884159661054 0.41666666666667 0.55546078411091 32.065 > 1 11 S 0.36884159661054 0.75000000000000 0.55546078411091 32.065 > 1 12 S 0.86884159661054 0.75000000000000 0.55546078411091 32.065 > 1 13 S 0.13115840338946 0.25000000000000 0.44453921588909 32.065 > 13 14 S 0.63115840338946 0.25000000000000 0.44453921588909 32.065 > 13 15 S 0.13115840338946 0.58333333333333 0.44453921588909 32.065 > 13 16 S 0.63115840338946 0.58333333333333 0.44453921588909 32.065 > 13 17 S 0.13115840338946 0.91666666666667 0.44453921588909 32.065 > 13 18 S 0.63115840338946 0.91666666666667 0.44453921588909 32.065 > 13 19 S 0.13115840338946 0.25000000000000 0.94453921588909 32.065 > 13 20 S 0.63115840338946 0.25000000000000 0.94453921588909 32.065 > 13 21 S 0.13115840338946 0.58333333333333 0.94453921588909 32.065 > 13 22 S 0.63115840338946 0.58333333333333 0.94453921588909 32.065 > 13 23 S 0.13115840338946 0.91666666666667 0.94453921588909 32.065 > 13 24 S 0.63115840338946 0.91666666666667 0.94453921588909 32.065 > 13 25 S 0.11884159661054 0.08333333333333 0.19453921588909 32.065 > 25 26 S 0.61884159661054 0.08333333333333 0.19453921588909 32.065 > 25 27 S 0.11884159661054 0.41666666666667 0.19453921588909 32.065 > 25 28 S 0.61884159661054 0.41666666666667 0.19453921588909 32.065 > 25 29 S 0.11884159661054 0.75000000000000 0.19453921588909 32.065 > 25 30 S 0.61884159661054 0.75000000000000 0.19453921588909 32.065 > 25 31 S 0.11884159661054 0.08333333333333 0.69453921588909 32.065 > 25 32 S 0.61884159661054 0.08333333333333 0.69453921588909 32.065 > 25 33 S 0.11884159661054 0.41666666666667 0.69453921588909 32.065 > 25 34 S 0.61884159661054 0.41666666666667 0.69453921588909 32.065 > 25 35 S 0.11884159661054 0.75000000000000 0.69453921588909 32.065 > 25 36 S 0.61884159661054 0.75000000000000 0.69453921588909 32.065 > 25 37 S 0.38115840338946 0.25000000000000 0.30546078411091 32.065 > 37 38 S 0.88115840338946 0.25000000000000 0.30546078411091 32.065 > 37 39 S 0.38115840338946 0.58333333333333 0.30546078411091 32.065 > 37 40 S 0.88115840338946 0.58333333333333 0.30546078411091 32.065 > 37 41 S 0.38115840338946 0.91666666666667 0.30546078411091 32.065 > 37 42 S 0.88115840338946 0.91666666666667 0.30546078411091 32.065 > 37 43 S 0.38115840338946 0.25000000000000 0.80546078411091 32.065 > 37 44 S 0.88115840338946 0.25000000000000 0.80546078411091 32.065 > 37 45 S 0.38115840338946 0.58333333333333 0.80546078411091 32.065 > 37 46 S 0.88115840338946 0.58333333333333 0.80546078411091 32.065 > 37 47 S 0.38115840338946 0.91666666666667 0.80546078411091 32.065 > 37 48 S 0.88115840338946 0.91666666666667 0.80546078411091 32.065 > 37 49 K 0.32332497959940 0.25000000000000 0.46288639888456 39.098 > 49 50 K 0.82332497959940 0.25000000000000 0.46288639888456 39.098 > 49 51 K 0.32332497959940 0.58333333333333 0.46288639888456 39.098 > 49 52 K 0.82332497959940 0.58333333333333 0.46288639888456 39.098 > 49 53 K 0.32332497959940 0.91666666666667 0.46288639888456 39.098 > 49 54 K 0.82332497959940 0.91666666666667 0.46288639888456 39.098 > 49 55 K 0.32332497959940 0.25000000000000 0.96288639888456 39.098 > 49 56 K 0.82332497959940 0.25000000000000 0.96288639888456 39.098 > 49 57 K 0.32332497959940 0.58333333333333 0.96288639888456 39.098 > 49 58 K 0.82332497959940 0.58333333333333 0.96288639888456 39.098 > 49 59 K 0.32332497959940 0.91666666666667 0.96288639888456 39.098 > 49 60 K 0.82332497959940 0.91666666666667 0.96288639888456 39.098 > 49 61 K 0.17667502040060 0.08333333333333 0.03711360111544 39.098 > 61 62 K 0.67667502040060 0.08333333333333 0.03711360111544 39.098 > 61 63 K 0.17667502040060 0.41666666666667 0.03711360111544 39.098 > 61 64 K 0.67667502040060 0.41666666666667 0.03711360111544 39.098 > 61 65 K 0.17667502040060 0.75000000000000 0.03711360111544 39.098 > 61 66 K 0.67667502040060 0.75000000000000 0.03711360111544 39.098 > 61 67 K 0.17667502040060 0.08333333333333 0.53711360111544 39.098 > 61 68 K 0.67667502040060 0.08333333333333 0.53711360111544 39.098 > 61 69 K 0.17667502040060 0.41666666666667 0.53711360111544 39.098 > 61 70 K 0.67667502040060 0.41666666666667 0.53711360111544 39.098 > 61 71 K 0.17667502040060 0.75000000000000 0.53711360111544 39.098 > 61 72 K 0.67667502040060 0.75000000000000 0.53711360111544 39.098 > 61 73 K 0.07332497959940 0.25000000000000 0.28711360111544 39.098 > 73 74 K 0.57332497959940 0.25000000000000 0.28711360111544 39.098 > 73 75 K 0.07332497959940 0.58333333333333 0.28711360111544 39.098 > 73 76 K 0.57332497959940 0.58333333333333 0.28711360111544 39.098 > 73 77 K 0.07332497959940 0.91666666666667 0.28711360111544 39.098 > 73 78 K 0.57332497959940 0.91666666666667 0.28711360111544 39.098 > 73 79 K 0.07332497959940 0.25000000000000 0.78711360111544 39.098 > 73 80 K 0.57332497959940 0.25000000000000 0.78711360111544 39.098 > 73 81 K 0.07332497959940 0.58333333333333 0.78711360111544 39.098 > 73 82 K 0.57332497959940 0.58333333333333 0.78711360111544 39.098 > 73 83 K 0.07332497959940 0.91666666666667 0.78711360111544 39.098 > 73 84 K 0.57332497959940 0.91666666666667 0.78711360111544 39.098 > 73 85 K 0.42667502040060 0.08333333333333 0.21288639888456 39.098 > 85 86 K 0.92667502040060 0.08333333333333 0.21288639888456 39.098 > 85 87 K 0.42667502040060 0.41666666666667 0.21288639888456 39.098 > 85 88 K 0.92667502040060 0.41666666666667 0.21288639888456 39.098 > 85 89 K 0.42667502040060 0.75000000000000 0.21288639888456 39.098 > 85 90 K 0.92667502040060 0.75000000000000 0.21288639888456 39.098 > 85 91 K 0.42667502040060 0.08333333333333 0.71288639888456 39.098 > 85 92 K 0.92667502040060 0.08333333333333 0.71288639888456 39.098 > 85 93 K 0.42667502040060 0.41666666666667 0.71288639888456 39.098 > 85 94 K 0.92667502040060 0.41666666666667 0.71288639888456 39.098 > 85 95 K 0.42667502040060 0.75000000000000 0.71288639888456 39.098 > 85 96 K 0.92667502040060 0.75000000000000 0.71288639888456 39.098 > 85 97 Rb 0.48827738664423 0.08333333333333 0.41191585972921 85.468 > 97 98 Rb 0.98827738664423 0.08333333333333 0.41191585972921 85.468 > 97 99 Rb 0.48827738664423 0.41666666666667 0.41191585972921 85.468 > 97 100 Rb 0.98827738664423 0.41666666666667 0.41191585972921 85.468 > 97 101 Rb 0.48827738664423 0.75000000000000 0.41191585972921 85.468 > 97 102 Rb 0.98827738664423 0.75000000000000 0.41191585972921 85.468 > 97 103 Rb 0.48827738664423 0.08333333333333 0.91191585972921 85.468 > 97 104 Rb 0.98827738664423 0.08333333333333 0.91191585972921 85.468 > 97 105 Rb 0.48827738664423 0.41666666666667 0.91191585972921 85.468 > 97 106 Rb 0.98827738664423 0.41666666666667 0.91191585972921 85.468 > 97 107 Rb 0.48827738664423 0.75000000000000 0.91191585972921 85.468 > 97 108 Rb 0.98827738664423 0.75000000000000 0.91191585972921 85.468 > 97 109 Rb 0.01172261335577 0.25000000000000 0.08808414027079 85.468 > 109 110 Rb 0.51172261335577 0.25000000000000 0.08808414027079 85.468 > 109 111 Rb 0.01172261335577 0.58333333333333 0.08808414027079 85.468 > 109 112 Rb 0.51172261335577 0.58333333333333 0.08808414027079 85.468 > 109 113 Rb 0.01172261335577 0.91666666666667 0.08808414027079 85.468 > 109 114 Rb 0.51172261335577 0.91666666666667 0.08808414027079 85.468 > 109 115 Rb 0.01172261335577 0.25000000000000 0.58808414027079 85.468 > 109 116 Rb 0.51172261335577 0.25000000000000 0.58808414027079 85.468 > 109 117 Rb 0.01172261335577 0.58333333333333 0.58808414027079 85.468 > 109 118 Rb 0.51172261335577 0.58333333333333 0.58808414027079 85.468 > 109 119 Rb 0.01172261335577 0.91666666666667 0.58808414027079 85.468 > 109 120 Rb 0.51172261335577 0.91666666666667 0.58808414027079 85.468 > 109 121 Rb 0.23827738664423 0.08333333333333 0.33808414027079 85.468 > 121 122 Rb 0.73827738664423 0.08333333333333 0.33808414027079 85.468 > 121 123 Rb 0.23827738664423 0.41666666666667 0.33808414027079 85.468 > 121 124 Rb 0.73827738664423 0.41666666666667 0.33808414027079 85.468 > 121 125 Rb 0.23827738664423 0.75000000000000 0.33808414027079 85.468 > 121 126 Rb 0.73827738664423 0.75000000000000 0.33808414027079 85.468 > 121 127 Rb 0.23827738664423 0.08333333333333 0.83808414027079 85.468 > 121 128 Rb 0.73827738664423 0.08333333333333 0.83808414027079 85.468 > 121 129 Rb 0.23827738664423 0.41666666666667 0.83808414027079 85.468 > 121 130 Rb 0.73827738664423 0.41666666666667 0.83808414027079 85.468 > 121 131 Rb 0.23827738664423 0.75000000000000 0.83808414027079 85.468 > 121 132 Rb 0.73827738664423 0.75000000000000 0.83808414027079 85.468 > 121 133 Rb 0.26172261335577 0.25000000000000 0.16191585972921 85.468 > 133 134 Rb 0.76172261335577 0.25000000000000 0.16191585972921 85.468 > 133 135 Rb 0.26172261335577 0.58333333333333 0.16191585972921 85.468 > 133 136 Rb 0.76172261335577 0.58333333333333 0.16191585972921 85.468 > 133 137 Rb 0.26172261335577 0.91666666666667 0.16191585972921 85.468 > 133 138 Rb 0.76172261335577 0.91666666666667 0.16191585972921 85.468 > 133 139 Rb 0.26172261335577 0.25000000000000 0.66191585972921 85.468 > 133 140 Rb 0.76172261335577 0.25000000000000 0.66191585972921 85.468 > 133 141 Rb 0.26172261335577 0.58333333333333 0.66191585972921 85.468 > 133 142 Rb 0.76172261335577 0.58333333333333 0.66191585972921 85.468 > 133 143 Rb 0.26172261335577 0.91666666666667 0.66191585972921 85.468 > 133 144 Rb 0.76172261335577 0.91666666666667 0.66191585972921 85.468 > 133 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.6860969 0.0000000 0.0000000 0.0000000 3.6130858 0.0000000 0.0000000 0.0000000 3.6380101 -------------------------- Born effective charges -------------------------- 1 S -2.1265868 0.0000000 0.0195875 0.0000000 -2.1141289 0.0000000 -0.0364150 0.0000000 -2.1037564 2 S -2.1265868 0.0000000 0.0195875 0.0000000 -2.1141289 0.0000000 -0.0364150 0.0000000 -2.1037564 3 S -2.1265868 0.0000000 -0.0195875 0.0000000 -2.1141289 0.0000000 0.0364150 0.0000000 -2.1037564 4 S -2.1265868 0.0000000 -0.0195875 0.0000000 -2.1141289 0.0000000 0.0364150 0.0000000 -2.1037564 5 K 0.9900594 0.0000000 0.0351863 0.0000000 0.9484012 0.0000000 0.0161837 0.0000000 1.0134819 6 K 0.9900594 0.0000000 0.0351863 0.0000000 0.9484012 0.0000000 0.0161837 0.0000000 1.0134819 7 K 0.9900594 0.0000000 -0.0351863 0.0000000 0.9484012 0.0000000 -0.0161837 0.0000000 1.0134819 8 K 0.9900594 0.0000000 -0.0351863 0.0000000 0.9484012 0.0000000 -0.0161837 0.0000000 1.0134819 9 Rb 1.1365274 0.0000000 0.0328664 0.0000000 1.1657277 0.0000000 0.0362424 0.0000000 1.0902745 10 Rb 1.1365274 0.0000000 0.0328664 0.0000000 1.1657277 0.0000000 0.0362424 0.0000000 1.0902745 11 Rb 1.1365274 0.0000000 -0.0328664 0.0000000 1.1657277 0.0000000 -0.0362424 0.0000000 1.0902745 12 Rb 1.1365274 0.0000000 -0.0328664 0.0000000 1.1657277 0.0000000 -0.0362424 0.0000000 1.0902745 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (zzz) 0.00000000 (zzz) 0.00000000 (zzz) Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 6 10 5 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.57, Number of G-points: 303, Lambda: 0.11 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/72) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.425 ( 0.000 0.000 0.000) 0.000 1.470 ( 0.000 0.000 0.000) 0.000 1.570 ( 0.000 0.000 0.000) 0.000 1.685 ( 0.000 0.000 0.000) 0.000 1.754 ( 0.000 0.000 0.000) 0.000 1.793 ( 0.000 0.000 0.000) 0.000 1.897 ( 0.000 0.000 0.000) 0.000 1.969 ( 0.000 0.000 0.000) 0.000 2.236 ( 0.000 0.000 0.000) 0.000 2.410 ( 0.000 0.000 0.000) 0.000 2.436 ( 0.000 0.000 0.000) 0.000 2.604 ( 0.000 0.000 0.000) 0.000 2.654 ( 0.000 0.000 0.000) 0.000 2.693 ( 0.000 0.000 0.000) 0.000 2.773 ( 0.000 0.000 0.000) 0.000 2.780 ( 0.000 0.000 0.000) 0.000 3.490 ( 0.000 0.000 0.000) 0.000 3.572 ( 0.000 0.000 0.000) 0.000 3.692 ( 0.000 0.000 0.000) 0.000 4.071 ( 0.000 0.000 0.000) 0.000 4.166 ( 0.000 0.000 0.000) 0.000 4.232 ( 0.000 0.000 0.000) 0.000 4.259 ( 0.000 0.000 0.000) 0.000 4.396 ( 0.000 0.000 0.000) 0.000 4.864 ( 0.000 0.000 0.000) 0.000 4.892 ( 0.000 0.000 0.000) 0.000 4.963 ( 0.000 0.000 0.000) 0.000 5.016 ( 0.000 0.000 0.000) 0.000 5.028 ( 0.000 0.000 0.000) 0.000 5.479 ( 0.000 0.000 0.000) 0.000 5.480 ( 0.000 0.000 0.000) 0.000 5.814 ( 0.000 0.000 0.000) 0.000 5.886 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/72) ======================= q-point: ( 0.17 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.395 ( 18.801 0.000 0.000) 18.801 0.421 ( 20.340 0.000 0.000) 20.340 0.669 ( 32.595 0.000 0.000) 32.595 1.417 ( -1.140 0.000 0.000) 1.140 1.450 ( -5.987 0.000 0.000) 5.987 1.601 ( 2.466 0.000 0.000) 2.466 1.687 ( 0.183 0.000 0.000) 0.183 1.736 ( -4.696 0.000 0.000) 4.696 1.757 ( 0.146 0.000 0.000) 0.146 1.874 ( -2.210 0.000 0.000) 2.210 1.949 ( -2.067 0.000 0.000) 2.067 2.165 ( -5.470 0.000 0.000) 5.470 2.380 ( -5.027 0.000 0.000) 5.027 2.430 ( 0.759 0.000 0.000) 0.759 2.622 ( 1.623 0.000 0.000) 1.623 2.707 ( 4.155 0.000 0.000) 4.155 2.708 ( -5.752 0.000 0.000) 5.752 2.745 ( -9.204 0.000 0.000) 9.204 2.804 ( 1.887 0.000 0.000) 1.887 3.254 ( -18.455 0.000 0.000) 18.455 3.502 ( -5.391 0.000 0.000) 5.391 3.638 ( -7.260 0.000 0.000) 7.260 4.128 ( 4.502 0.000 0.000) 4.502 4.250 ( 5.725 0.000 0.000) 5.725 4.272 ( 3.404 0.000 0.000) 3.404 4.402 ( 2.292 0.000 0.000) 2.292 4.869 ( 0.489 0.000 0.000) 0.489 4.897 ( 0.508 0.000 0.000) 0.508 4.959 ( -0.333 0.000 0.000) 0.333 5.010 ( -0.660 0.000 0.000) 0.660 5.130 ( 6.718 0.000 0.000) 6.718 5.451 ( -2.713 0.000 0.000) 2.713 5.530 ( 4.694 0.000 0.000) 4.694 5.616 ( 1.033 0.000 0.000) 1.033 5.845 ( 3.586 0.000 0.000) 3.586 6.501 ( -3.973 0.000 0.000) 3.973 ======================= Grid point 2 (3/72) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.750 ( 15.873 0.000 0.000) 15.873 0.816 ( 18.245 0.000 0.000) 18.245 1.223 ( 2.977 0.000 0.000) 2.977 1.351 ( -6.238 0.000 0.000) 6.238 1.378 ( 17.275 0.000 0.000) 17.275 1.654 ( -2.230 0.000 0.000) 2.230 1.669 ( 4.388 0.000 0.000) 4.388 1.694 ( 0.533 0.000 0.000) 0.533 1.746 ( -1.505 0.000 0.000) 1.505 1.814 ( -3.105 0.000 0.000) 3.105 1.884 ( -4.290 0.000 0.000) 4.290 2.086 ( -0.877 0.000 0.000) 0.877 2.257 ( -6.524 0.000 0.000) 6.524 2.363 ( -9.510 0.000 0.000) 9.510 2.539 ( -8.425 0.000 0.000) 8.425 2.577 ( -7.207 0.000 0.000) 7.207 2.669 ( 2.153 0.000 0.000) 2.153 2.788 ( 3.366 0.000 0.000) 3.366 2.836 ( 0.950 0.000 0.000) 0.950 2.873 ( -15.253 0.000 0.000) 15.253 3.404 ( -3.584 0.000 0.000) 3.584 3.465 ( -7.488 0.000 0.000) 7.488 4.232 ( 5.276 0.000 0.000) 5.276 4.329 ( 1.589 0.000 0.000) 1.589 4.371 ( 5.427 0.000 0.000) 5.427 4.460 ( 1.955 0.000 0.000) 1.955 4.883 ( 0.823 0.000 0.000) 0.823 4.907 ( 0.192 0.000 0.000) 0.192 4.954 ( 0.103 0.000 0.000) 0.103 4.991 ( -1.115 0.000 0.000) 1.115 5.229 ( 3.390 0.000 0.000) 3.390 5.377 ( -4.177 0.000 0.000) 4.177 5.623 ( 3.212 0.000 0.000) 3.212 5.642 ( 1.216 0.000 0.000) 1.216 5.982 ( 9.757 0.000 0.000) 9.757 6.383 ( -7.616 0.000 0.000) 7.616 ======================= Grid point 3 (4/72) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.035 ( -12.356 0.000 0.000) 12.356 1.035 ( 12.356 0.000 0.000) 12.356 1.146 ( -13.737 0.000 0.000) 13.737 1.146 ( 13.737 0.000 0.000) 13.737 1.655 ( -0.587 0.000 0.000) 0.587 1.655 ( 0.587 0.000 0.000) 0.587 1.712 ( -1.372 0.000 0.000) 1.372 1.712 ( 1.372 0.000 0.000) 1.372 1.787 ( -4.496 0.000 0.000) 4.496 1.787 ( 4.496 0.000 0.000) 4.496 1.993 ( -24.386 0.000 0.000) 24.386 1.993 ( 24.386 0.000 0.000) 24.386 2.135 ( -4.947 0.000 0.000) 4.947 2.135 ( 4.947 0.000 0.000) 4.947 2.459 ( -1.394 0.000 0.000) 1.394 2.459 ( 1.394 0.000 0.000) 1.394 2.718 ( -3.022 0.000 0.000) 3.022 2.718 ( 3.022 0.000 0.000) 3.022 2.835 ( -1.171 0.000 0.000) 1.171 2.835 ( 1.171 0.000 0.000) 1.171 3.376 ( -1.224 0.000 0.000) 1.224 3.376 ( 1.224 0.000 0.000) 1.224 4.318 ( -2.644 0.000 0.000) 2.644 4.318 ( 2.644 0.000 0.000) 2.644 4.455 ( -2.451 0.000 0.000) 2.451 4.455 ( 2.451 0.000 0.000) 2.451 4.900 ( -0.740 0.000 0.000) 0.740 4.900 ( 0.740 0.000 0.000) 0.740 4.968 ( -1.076 0.000 0.000) 1.076 4.968 ( 1.076 0.000 0.000) 1.076 5.296 ( -3.592 0.000 0.000) 3.592 5.296 ( 3.592 0.000 0.000) 3.592 5.655 ( -0.208 0.000 0.000) 0.208 5.655 ( 0.208 0.000 0.000) 0.208 6.197 ( -10.412 0.000 0.000) 10.412 6.197 ( 10.412 0.000 0.000) 10.412 ======================= Grid point 7 (5/72) ======================= q-point: ( 0.00 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.372 ( 0.000 18.789 0.000) 18.789 0.417 ( 0.000 20.213 0.000) 20.213 0.685 ( 0.000 32.507 0.000) 32.507 1.421 ( 0.000 -0.373 0.000) 0.373 1.456 ( 0.000 -0.559 0.000) 0.559 1.586 ( 0.000 1.742 0.000) 1.742 1.689 ( 0.000 -3.739 0.000) 3.739 1.713 ( 0.000 2.282 0.000) 2.282 1.878 ( 0.000 -1.877 0.000) 1.877 1.886 ( 0.000 6.043 0.000) 6.043 1.887 ( 0.000 -5.759 0.000) 5.759 2.232 ( 0.000 -2.160 0.000) 2.160 2.534 ( 0.000 11.221 0.000) 11.221 2.621 ( 0.000 1.846 0.000) 1.846 2.668 ( 0.000 -1.415 0.000) 1.415 2.674 ( 0.000 -2.062 0.000) 2.062 2.798 ( 0.000 5.797 0.000) 5.797 2.856 ( 0.000 2.242 0.000) 2.242 3.017 ( 0.000 20.597 0.000) 20.597 3.489 ( 0.000 0.578 0.000) 0.578 3.536 ( 0.000 -3.517 0.000) 3.517 3.687 ( 0.000 -0.563 0.000) 0.563 4.063 ( 0.000 -0.548 0.000) 0.548 4.151 ( 0.000 -1.581 0.000) 1.581 4.230 ( 0.000 -0.168 0.000) 0.168 4.270 ( 0.000 1.171 0.000) 1.171 4.372 ( 0.000 -2.179 0.000) 2.179 4.897 ( 0.000 2.990 0.000) 2.990 4.952 ( 0.000 -1.118 0.000) 1.118 4.972 ( 0.000 -5.330 0.000) 5.330 5.048 ( 0.000 2.730 0.000) 2.730 5.468 ( 0.000 -1.003 0.000) 1.003 5.471 ( 0.000 -0.890 0.000) 0.890 5.772 ( 0.000 -4.045 0.000) 4.045 5.827 ( 0.000 -5.578 0.000) 5.578 6.632 ( 0.000 -3.531 0.000) 3.531 ======================= Grid point 8 (6/72) ======================= q-point: ( 0.17 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.506 ( 12.039 11.776 0.000) 16.841 0.532 ( 12.811 12.064 0.000) 17.598 0.981 ( 22.055 22.421 0.000) 31.451 1.415 ( -4.102 -0.965 0.000) 4.214 1.420 ( -0.664 0.054 0.000) 0.666 1.611 ( 2.287 1.653 0.000) 2.822 1.659 ( -2.715 -3.986 0.000) 4.823 1.713 ( 0.160 1.656 0.000) 1.663 1.835 ( -2.714 -2.142 0.000) 3.457 1.845 ( -2.330 3.225 0.000) 3.979 1.874 ( -1.869 -2.853 0.000) 3.410 2.209 ( -2.663 0.613 0.000) 2.733 2.476 ( -8.684 5.632 0.000) 10.351 2.519 ( -1.625 8.261 0.000) 8.419 2.646 ( -2.535 -2.559 0.000) 3.602 2.662 ( -4.785 -3.433 0.000) 5.889 2.745 ( -1.296 9.627 0.000) 9.714 2.827 ( 2.649 8.410 0.000) 8.818 3.071 ( -1.129 19.774 0.000) 19.807 3.265 ( -17.396 1.807 0.000) 17.489 3.418 ( -5.752 -6.568 0.000) 8.730 3.628 ( -7.507 -0.885 0.000) 7.559 4.117 ( 4.179 -0.932 0.000) 4.281 4.229 ( 5.036 -1.917 0.000) 5.388 4.267 ( 3.153 -0.439 0.000) 3.184 4.381 ( 2.202 -1.872 0.000) 2.890 4.573 ( 15.569 -13.282 0.000) 20.465 4.904 ( 0.681 3.166 0.000) 3.238 4.948 ( -1.197 -5.381 0.000) 5.513 4.950 ( -0.153 -0.757 0.000) 0.773 5.159 ( 6.767 2.034 0.000) 7.067 5.468 ( -0.499 -0.740 0.000) 0.893 5.516 ( 4.246 -1.359 0.000) 4.458 5.727 ( -6.356 0.831 0.000) 6.410 5.804 ( 3.730 -3.943 0.000) 5.428 6.521 ( -7.301 -0.410 0.000) 7.312 ======================= Grid point 9 (7/72) ======================= q-point: ( 0.33 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.804 ( 12.896 5.414 0.000) 13.987 0.817 ( 15.954 1.847 0.000) 16.061 1.271 ( -6.261 2.759 0.000) 6.841 1.357 ( -6.186 0.368 0.000) 6.196 1.470 ( 19.829 8.137 0.000) 21.434 1.616 ( -0.518 -2.389 0.000) 2.444 1.672 ( 3.651 1.032 0.000) 3.794 1.734 ( 2.942 3.537 0.000) 4.600 1.788 ( -1.594 -1.854 0.000) 2.445 1.802 ( -2.522 4.035 0.000) 4.758 1.827 ( -2.347 -3.464 0.000) 4.184 2.130 ( -4.675 1.268 0.000) 4.844 2.320 ( -5.751 6.399 0.000) 8.604 2.436 ( -5.661 4.180 0.000) 7.037 2.529 ( -6.704 -1.319 0.000) 6.833 2.599 ( -4.806 5.953 0.000) 7.651 2.750 ( 0.578 7.409 0.000) 7.431 2.826 ( -7.316 1.383 0.000) 7.446 2.962 ( -4.267 9.992 0.000) 10.865 3.023 ( -2.509 16.159 0.000) 16.353 3.339 ( -2.194 -4.891 0.000) 5.360 3.445 ( -8.264 -1.437 0.000) 8.388 4.213 ( 4.949 -1.857 0.000) 5.286 4.315 ( 1.292 -2.280 0.000) 2.621 4.339 ( 4.862 -1.927 0.000) 5.230 4.432 ( 1.470 -2.412 0.000) 2.824 4.781 ( 6.452 -9.227 0.000) 11.259 4.917 ( -0.621 -0.715 0.000) 0.947 4.926 ( -0.083 -1.747 0.000) 1.749 4.946 ( -0.270 0.280 0.000) 0.389 5.259 ( 3.596 1.934 0.000) 4.083 5.423 ( -3.920 1.622 0.000) 4.243 5.598 ( 2.800 -2.410 0.000) 3.694 5.646 ( -1.651 -0.677 0.000) 1.784 5.948 ( 10.145 -3.269 0.000) 10.658 6.365 ( -8.478 -1.848 0.000) 8.677 ======================= Grid point 10 (8/72) ======================= q-point: (-0.50 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.011 ( -4.126 -1.348 0.000) 4.341 1.011 ( 4.126 -1.348 0.000) 4.341 1.194 ( -6.295 4.485 0.000) 7.730 1.194 ( 6.295 4.485 0.000) 7.730 1.634 ( -0.892 -1.657 0.000) 1.882 1.634 ( 0.892 -1.657 0.000) 1.882 1.749 ( -2.616 2.573 0.000) 3.669 1.749 ( 2.616 2.573 0.000) 3.669 1.772 ( -2.461 -1.089 0.000) 2.691 1.772 ( 2.461 -1.089 0.000) 2.691 1.978 ( -13.237 -0.088 0.000) 13.237 1.978 ( 13.237 -0.088 0.000) 13.237 2.311 ( -6.220 14.571 0.000) 15.843 2.311 ( 6.220 14.571 0.000) 15.843 2.448 ( -1.064 -0.716 0.000) 1.282 2.448 ( 1.064 -0.716 0.000) 1.282 2.756 ( -0.150 3.648 0.000) 3.651 2.756 ( 0.150 3.648 0.000) 3.651 2.978 ( -1.990 12.474 0.000) 12.631 2.978 ( 1.990 12.474 0.000) 12.631 3.336 ( -2.311 -2.626 0.000) 3.499 3.336 ( 2.311 -2.626 0.000) 3.499 4.297 ( -2.833 -2.300 0.000) 3.649 4.297 ( 2.833 -2.300 0.000) 3.649 4.420 ( -2.596 -2.799 0.000) 3.817 4.420 ( 2.596 -2.799 0.000) 3.817 4.874 ( -3.159 -5.895 0.000) 6.688 4.874 ( 3.159 -5.895 0.000) 6.688 4.938 ( -0.529 1.662 0.000) 1.745 4.938 ( 0.529 1.662 0.000) 1.745 5.335 ( -4.197 2.301 0.000) 4.787 5.335 ( 4.197 2.301 0.000) 4.787 5.629 ( -0.676 -2.579 0.000) 2.666 5.629 ( 0.676 -2.579 0.000) 2.666 6.169 ( -10.718 -2.661 0.000) 11.044 6.169 ( 10.718 -2.661 0.000) 11.044 ======================= Grid point 14 (9/72) ======================= q-point: ( 0.00 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.754 ( 0.000 18.807 0.000) 18.807 0.801 ( 0.000 17.400 0.000) 17.400 1.261 ( 0.000 22.619 0.000) 22.619 1.414 ( 0.000 -0.241 0.000) 0.241 1.476 ( 0.000 2.996 0.000) 2.996 1.615 ( 0.000 -3.447 0.000) 3.447 1.652 ( 0.000 5.318 0.000) 5.318 1.766 ( 0.000 2.985 0.000) 2.985 1.785 ( 0.000 -4.094 0.000) 4.094 1.830 ( 0.000 -2.191 0.000) 2.191 2.008 ( 0.000 5.754 0.000) 5.754 2.154 ( 0.000 -5.050 0.000) 5.050 2.561 ( 0.000 -7.665 0.000) 7.665 2.636 ( 0.000 -1.671 0.000) 1.671 2.691 ( 0.000 5.719 0.000) 5.719 2.775 ( 0.000 10.733 0.000) 10.733 2.930 ( 0.000 5.323 0.000) 5.323 2.967 ( 0.000 8.243 0.000) 8.243 3.431 ( 0.000 -6.823 0.000) 6.823 3.501 ( 0.000 24.283 0.000) 24.283 3.566 ( 0.000 8.405 0.000) 8.405 3.666 ( 0.000 -1.712 0.000) 1.712 4.068 ( 0.000 1.799 0.000) 1.799 4.100 ( 0.000 -3.538 0.000) 3.538 4.226 ( 0.000 -0.254 0.000) 0.254 4.310 ( 0.000 2.807 0.000) 2.807 4.322 ( 0.000 -2.472 0.000) 2.472 4.824 ( 0.000 -8.961 0.000) 8.961 4.921 ( 0.000 -1.420 0.000) 1.420 4.969 ( 0.000 3.650 0.000) 3.650 5.101 ( 0.000 1.921 0.000) 1.921 5.442 ( 0.000 -1.466 0.000) 1.466 5.446 ( 0.000 -1.447 0.000) 1.447 5.658 ( 0.000 -6.995 0.000) 6.995 5.684 ( 0.000 -7.866 0.000) 7.866 6.525 ( 0.000 -7.186 0.000) 7.186 ======================= Grid point 15 (10/72) ======================= q-point: ( 0.17 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.805 ( 2.270 15.587 0.000) 15.751 0.822 ( 5.985 15.670 0.000) 16.774 1.378 ( 6.926 12.133 0.000) 13.971 1.416 ( -0.426 -0.257 0.000) 0.497 1.458 ( 0.289 6.783 0.000) 6.789 1.587 ( -2.004 -3.066 0.000) 3.663 1.686 ( 2.530 6.244 0.000) 6.737 1.741 ( -1.276 0.517 0.000) 1.376 1.783 ( -0.173 -3.105 0.000) 3.110 1.810 ( -1.071 0.755 0.000) 1.310 1.958 ( -3.689 4.573 0.000) 5.876 2.169 ( -0.200 -3.818 0.000) 3.823 2.520 ( -3.522 -5.346 0.000) 6.402 2.590 ( -3.374 -0.819 0.000) 3.472 2.618 ( -6.667 7.117 0.000) 9.752 2.764 ( -0.326 9.272 0.000) 9.278 2.929 ( 0.149 8.131 0.000) 8.133 3.006 ( 2.323 8.150 0.000) 8.474 3.276 ( -9.790 -7.231 0.000) 12.171 3.369 ( -13.871 8.474 0.000) 16.255 3.535 ( 0.817 23.711 0.000) 23.725 3.617 ( -6.791 0.905 0.000) 6.851 4.107 ( 2.752 0.651 0.000) 2.828 4.176 ( 3.987 -3.440 0.000) 5.266 4.259 ( 2.850 -0.339 0.000) 2.870 4.339 ( 2.217 -1.999 0.000) 2.985 4.428 ( 10.203 -3.196 0.000) 10.692 4.810 ( -0.913 -8.001 0.000) 8.053 4.927 ( 0.602 -1.165 0.000) 1.312 4.978 ( 0.795 3.599 0.000) 3.686 5.188 ( 5.837 0.532 0.000) 5.861 5.441 ( -0.213 -1.633 0.000) 1.647 5.479 ( 2.962 -2.168 0.000) 3.671 5.651 ( -2.917 -6.355 0.000) 6.993 5.694 ( 4.367 -6.614 0.000) 7.926 6.456 ( -6.144 -5.862 0.000) 8.492 ======================= Grid point 16 (11/72) ======================= q-point: ( 0.33 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.914 ( 7.252 7.311 0.000) 10.298 0.953 ( 5.709 8.485 0.000) 10.226 1.352 ( -3.678 5.758 0.000) 6.832 1.374 ( -3.238 1.999 0.000) 3.806 1.570 ( 0.457 -2.277 0.000) 2.322 1.579 ( 4.010 1.963 0.000) 4.465 1.700 ( 2.185 1.515 0.000) 2.659 1.764 ( 0.267 -0.333 0.000) 0.427 1.774 ( -0.922 -1.771 0.000) 1.996 1.851 ( 6.087 6.589 0.000) 8.970 1.883 ( -3.668 3.721 0.000) 5.225 2.107 ( -5.649 -3.300 0.000) 6.543 2.454 ( -2.204 -0.117 0.000) 2.207 2.474 ( -4.209 2.003 0.000) 4.662 2.555 ( -0.536 11.514 0.000) 11.526 2.781 ( 1.760 3.559 0.000) 3.970 2.919 ( -1.838 8.556 0.000) 8.752 2.926 ( -12.145 13.606 0.000) 18.238 3.129 ( -3.598 -6.787 0.000) 7.682 3.181 ( -2.568 7.574 0.000) 7.997 3.465 ( -5.442 6.138 0.000) 8.203 3.515 ( -2.602 21.866 0.000) 22.020 4.167 ( 3.078 -2.110 0.000) 3.732 4.229 ( 1.201 -5.111 0.000) 5.251 4.321 ( 3.062 -0.483 0.000) 3.100 4.383 ( 1.165 -2.029 0.000) 2.340 4.626 ( 8.089 -6.012 0.000) 10.079 4.790 ( -1.300 -6.912 0.000) 7.033 4.946 ( 1.338 -0.262 0.000) 1.363 4.991 ( 0.124 2.932 0.000) 2.934 5.281 ( 3.636 0.064 0.000) 3.637 5.421 ( -2.108 -1.256 0.000) 2.454 5.530 ( 1.561 -4.122 0.000) 4.407 5.588 ( -2.661 -4.656 0.000) 5.363 5.858 ( 11.023 -5.475 0.000) 12.308 6.299 ( -9.068 -5.024 0.000) 10.367 ======================= Grid point 17 (12/72) ======================= q-point: (-0.50 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.013 ( -0.758 1.860 0.000) 2.008 1.013 ( 0.758 1.860 0.000) 2.008 1.321 ( -1.184 7.824 0.000) 7.913 1.321 ( 1.184 7.824 0.000) 7.913 1.589 ( -0.974 -2.662 0.000) 2.834 1.589 ( 0.974 -2.662 0.000) 2.834 1.751 ( -0.965 -0.877 0.000) 1.304 1.751 ( 0.965 -0.877 0.000) 1.304 1.803 ( -4.215 2.693 0.000) 5.002 1.803 ( 4.215 2.693 0.000) 5.002 1.979 ( -6.237 -0.641 0.000) 6.270 1.979 ( 6.237 -0.641 0.000) 6.270 2.441 ( -0.573 0.902 0.000) 1.068 2.441 ( 0.573 0.902 0.000) 1.068 2.646 ( -10.554 15.788 0.000) 18.991 2.646 ( 10.554 15.788 0.000) 18.991 2.855 ( -3.630 6.441 0.000) 7.394 2.855 ( 3.630 6.441 0.000) 7.394 3.131 ( -2.604 -0.549 0.000) 2.661 3.131 ( 2.604 -0.549 0.000) 2.661 3.450 ( -2.815 16.346 0.000) 16.586 3.450 ( 2.815 16.346 0.000) 16.586 4.221 ( -1.870 -4.725 0.000) 5.081 4.221 ( 1.870 -4.725 0.000) 5.081 4.374 ( -1.843 -1.447 0.000) 2.343 4.374 ( 1.843 -1.447 0.000) 2.343 4.744 ( -3.662 -6.211 0.000) 7.210 4.744 ( 3.662 -6.211 0.000) 7.210 4.977 ( -1.379 1.341 0.000) 1.924 4.977 ( 1.379 1.341 0.000) 1.924 5.356 ( -3.842 -0.117 0.000) 3.843 5.356 ( 3.842 -0.117 0.000) 3.843 5.553 ( -1.044 -4.691 0.000) 4.805 5.553 ( 1.044 -4.691 0.000) 4.805 6.092 ( -11.203 -5.109 0.000) 12.313 6.092 ( 11.203 -5.109 0.000) 12.313 ======================= Grid point 21 (13/72) ======================= q-point: ( 0.00 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.097 ( 0.000 11.648 0.000) 11.648 1.114 ( 0.000 16.452 0.000) 16.452 1.413 ( 0.000 0.213 0.000) 0.213 1.526 ( 0.000 4.680 0.000) 4.680 1.555 ( 0.000 -2.436 0.000) 2.436 1.585 ( 0.000 7.666 0.000) 7.666 1.728 ( 0.000 -1.499 0.000) 1.499 1.729 ( 0.000 0.200 0.000) 0.200 1.832 ( 0.000 3.376 0.000) 3.376 1.886 ( 0.000 7.959 0.000) 7.959 2.042 ( 0.000 -5.812 0.000) 5.812 2.101 ( 0.000 2.454 0.000) 2.454 2.413 ( 0.000 -5.109 0.000) 5.109 2.609 ( 0.000 -0.549 0.000) 0.549 2.881 ( 0.000 13.570 0.000) 13.570 2.906 ( 0.000 1.387 0.000) 1.387 3.064 ( 0.000 6.505 0.000) 6.505 3.094 ( 0.000 5.111 0.000) 5.111 3.279 ( 0.000 -6.489 0.000) 6.489 3.610 ( 0.000 -3.984 0.000) 3.984 3.830 ( 0.000 16.395 0.000) 16.395 3.869 ( 0.000 9.925 0.000) 9.925 4.003 ( 0.000 -6.192 0.000) 6.192 4.159 ( 0.000 7.225 0.000) 7.225 4.221 ( 0.000 -0.184 0.000) 0.184 4.284 ( 0.000 -1.088 0.000) 1.088 4.355 ( 0.000 -0.336 0.000) 0.336 4.632 ( 0.000 -9.544 0.000) 9.544 4.969 ( 0.000 9.190 0.000) 9.190 5.026 ( 0.000 1.514 0.000) 1.514 5.108 ( 0.000 -1.460 0.000) 1.460 5.413 ( 0.000 -1.266 0.000) 1.266 5.415 ( 0.000 -1.610 0.000) 1.610 5.506 ( 0.000 -7.536 0.000) 7.536 5.538 ( 0.000 -6.026 0.000) 6.026 6.341 ( 0.000 -11.118 0.000) 11.118 ======================= Grid point 22 (14/72) ======================= q-point: ( 0.17 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.085 ( -0.735 11.640 0.000) 11.663 1.125 ( 0.484 13.381 0.000) 13.390 1.423 ( 0.890 1.334 0.000) 1.604 1.525 ( -0.961 6.628 0.000) 6.697 1.536 ( -1.287 -2.037 0.000) 2.409 1.580 ( 0.409 2.039 0.000) 2.079 1.735 ( -0.381 0.749 0.000) 0.840 1.743 ( 1.183 -0.760 0.000) 1.406 1.793 ( -2.207 3.491 0.000) 4.130 1.911 ( 1.652 6.123 0.000) 6.342 2.002 ( -3.029 -1.848 0.000) 3.548 2.093 ( -1.945 -2.592 0.000) 3.240 2.428 ( 1.726 -2.092 0.000) 2.712 2.564 ( -3.673 0.148 0.000) 3.676 2.872 ( -0.533 16.431 0.000) 16.440 2.881 ( -2.894 2.513 0.000) 3.833 3.059 ( -1.376 -0.145 0.000) 1.384 3.129 ( 3.742 3.469 0.000) 5.102 3.157 ( -7.563 0.964 0.000) 7.624 3.462 ( -12.122 -1.118 0.000) 12.174 3.776 ( -4.896 14.977 0.000) 15.757 3.902 ( 1.853 9.807 0.000) 9.980 4.083 ( 4.262 -5.910 0.000) 7.286 4.172 ( 0.409 5.898 0.000) 5.913 4.253 ( 2.809 -0.187 0.000) 2.815 4.312 ( 2.677 -0.420 0.000) 2.710 4.387 ( 4.291 -2.486 0.000) 4.959 4.643 ( 0.893 -8.115 0.000) 8.164 4.969 ( 0.088 8.231 0.000) 8.231 5.027 ( 0.089 0.704 0.000) 0.709 5.177 ( 5.122 -1.530 0.000) 5.345 5.410 ( -0.426 -1.367 0.000) 1.432 5.431 ( 1.089 -2.625 0.000) 2.842 5.524 ( -1.327 -5.498 0.000) 5.656 5.553 ( 5.409 -6.966 0.000) 8.820 6.291 ( -4.821 -10.510 0.000) 11.563 ======================= Grid point 23 (15/72) ======================= q-point: ( 0.33 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.081 ( 0.260 8.600 0.000) 8.604 1.113 ( -1.572 6.976 0.000) 7.151 1.456 ( 2.335 5.908 0.000) 6.352 1.490 ( -1.584 6.935 0.000) 7.114 1.519 ( -0.265 -2.830 0.000) 2.842 1.577 ( -1.550 -1.290 0.000) 2.017 1.737 ( 0.912 1.659 0.000) 1.893 1.756 ( -0.386 0.050 0.000) 0.389 1.775 ( 1.133 1.535 0.000) 1.908 1.929 ( -0.039 0.920 0.000) 0.921 1.937 ( -3.257 0.922 0.000) 3.385 2.013 ( -5.164 -5.248 0.000) 7.363 2.479 ( 2.605 3.276 0.000) 4.185 2.502 ( -1.553 2.937 0.000) 3.323 2.807 ( -3.044 0.976 0.000) 3.197 2.880 ( 0.920 17.224 0.000) 17.248 2.956 ( -5.332 -7.050 0.000) 8.840 3.125 ( 2.534 10.025 0.000) 10.341 3.198 ( -8.372 6.674 0.000) 10.706 3.222 ( -0.693 1.139 0.000) 1.333 3.691 ( -1.397 13.514 0.000) 13.586 3.887 ( -4.212 11.181 0.000) 11.948 4.123 ( 1.241 -5.088 0.000) 5.237 4.170 ( -0.479 3.091 0.000) 3.127 4.315 ( 2.872 -0.121 0.000) 2.875 4.359 ( 1.309 -0.260 0.000) 1.334 4.522 ( 7.223 -4.952 0.000) 8.757 4.657 ( 0.179 -5.934 0.000) 5.937 4.976 ( 0.665 5.484 0.000) 5.524 5.021 ( -0.775 0.175 0.000) 0.794 5.270 ( 3.969 -0.828 0.000) 4.055 5.391 ( -1.541 -1.399 0.000) 2.081 5.448 ( 0.664 -3.624 0.000) 3.684 5.491 ( -1.717 -4.327 0.000) 4.656 5.729 ( 10.948 -7.397 0.000) 13.212 6.154 ( -8.421 -9.461 0.000) 12.666 ======================= Grid point 24 (16/72) ======================= q-point: (-0.50 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.087 ( -0.553 5.273 0.000) 5.302 1.087 ( 0.553 5.273 0.000) 5.302 1.484 ( -0.200 6.507 0.000) 6.510 1.484 ( 0.200 6.507 0.000) 6.510 1.536 ( -1.972 -1.399 0.000) 2.418 1.536 ( 1.972 -1.399 0.000) 2.418 1.738 ( -0.428 -0.279 0.000) 0.511 1.738 ( 0.428 -0.279 0.000) 0.511 1.854 ( -4.991 1.911 0.000) 5.345 1.854 ( 4.991 1.911 0.000) 5.345 1.937 ( -1.626 -3.289 0.000) 3.669 1.937 ( 1.626 -3.289 0.000) 3.669 2.500 ( -0.466 5.178 0.000) 5.199 2.500 ( 0.466 5.178 0.000) 5.199 2.813 ( -3.808 1.372 0.000) 4.048 2.813 ( 3.808 1.372 0.000) 4.048 3.005 ( -7.255 4.431 0.000) 8.501 3.005 ( 7.255 4.431 0.000) 8.501 3.199 ( -3.722 11.152 0.000) 11.757 3.199 ( 3.722 11.152 0.000) 11.757 3.758 ( -6.779 10.050 0.000) 12.122 3.758 ( 6.779 10.050 0.000) 12.122 4.152 ( -1.281 -0.748 0.000) 1.483 4.152 ( 1.281 -0.748 0.000) 1.483 4.359 ( -1.247 -0.203 0.000) 1.263 4.359 ( 1.247 -0.203 0.000) 1.263 4.631 ( -3.167 -5.070 0.000) 5.978 4.631 ( 3.167 -5.070 0.000) 5.978 4.998 ( -1.340 1.967 0.000) 2.380 4.998 ( 1.340 1.967 0.000) 2.380 5.343 ( -3.154 -0.908 0.000) 3.282 5.343 ( 3.154 -0.908 0.000) 3.282 5.463 ( -0.980 -3.695 0.000) 3.823 5.463 ( 0.980 -3.695 0.000) 3.823 5.956 ( -10.832 -8.513 0.000) 13.777 5.956 ( 10.832 -8.513 0.000) 13.777 ======================= Grid point 28 (17/72) ======================= q-point: ( 0.00 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.281 ( 0.000 7.290 0.000) 7.290 1.384 ( 0.000 8.560 0.000) 8.560 1.422 ( 0.000 0.584 0.000) 0.584 1.516 ( 0.000 -4.038 0.000) 4.038 1.535 ( 0.000 2.003 0.000) 2.003 1.716 ( 0.000 -0.476 0.000) 0.476 1.747 ( 0.000 6.858 0.000) 6.858 1.764 ( 0.000 3.151 0.000) 3.151 1.897 ( 0.000 3.077 0.000) 3.077 1.935 ( 0.000 -3.937 0.000) 3.937 1.986 ( 0.000 1.297 0.000) 1.297 2.052 ( 0.000 -6.250 0.000) 6.250 2.442 ( 0.000 7.446 0.000) 7.446 2.638 ( 0.000 3.995 0.000) 3.995 2.836 ( 0.000 -7.556 0.000) 7.556 2.994 ( 0.000 -10.430 0.000) 10.430 3.206 ( 0.000 6.340 0.000) 6.340 3.212 ( 0.000 17.698 0.000) 17.698 3.378 ( 0.000 13.558 0.000) 13.558 3.501 ( 0.000 -6.736 0.000) 6.736 3.819 ( 0.000 -10.857 0.000) 10.857 3.915 ( 0.000 -6.133 0.000) 6.133 4.161 ( 0.000 14.842 0.000) 14.842 4.220 ( 0.000 0.109 0.000) 0.109 4.282 ( 0.000 -4.478 0.000) 4.478 4.286 ( 0.000 1.593 0.000) 1.593 4.319 ( 0.000 6.482 0.000) 6.482 4.465 ( 0.000 -6.225 0.000) 6.225 5.014 ( 0.000 -2.606 0.000) 2.606 5.047 ( 0.000 -4.195 0.000) 4.195 5.289 ( 0.000 18.664 0.000) 18.664 5.383 ( 0.000 -1.536 0.000) 1.536 5.386 ( 0.000 -3.604 0.000) 3.604 5.394 ( 0.000 -0.525 0.000) 0.525 5.455 ( 0.000 -1.217 0.000) 1.217 6.075 ( 0.000 -15.354 0.000) 15.354 ======================= Grid point 29 (18/72) ======================= q-point: ( 0.17 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.275 ( -0.716 7.689 0.000) 7.722 1.322 ( -4.187 5.953 0.000) 7.278 1.456 ( 0.956 -0.730 0.000) 1.203 1.524 ( 0.287 -4.617 0.000) 4.626 1.538 ( 1.101 4.872 0.000) 4.995 1.687 ( -3.329 6.960 0.000) 7.715 1.744 ( 2.161 -0.154 0.000) 2.167 1.786 ( 0.455 2.788 0.000) 2.825 1.852 ( -3.957 2.679 0.000) 4.779 1.917 ( -1.697 -3.902 0.000) 4.255 1.967 ( -2.055 -0.338 0.000) 2.083 2.025 ( -2.660 -4.912 0.000) 5.586 2.487 ( 4.330 7.618 0.000) 8.762 2.608 ( -2.028 4.299 0.000) 4.753 2.859 ( 1.110 -5.373 0.000) 5.486 2.911 ( -6.165 -9.099 0.000) 10.991 3.176 ( -1.338 2.973 0.000) 3.261 3.242 ( 1.900 18.473 0.000) 18.570 3.340 ( -2.495 12.215 0.000) 12.467 3.389 ( -9.538 -5.253 0.000) 10.889 3.899 ( 6.199 -8.317 0.000) 10.373 3.942 ( 1.081 -8.569 0.000) 8.637 4.100 ( -5.189 15.165 0.000) 16.028 4.252 ( 2.858 0.069 0.000) 2.859 4.285 ( -0.889 3.338 0.000) 3.454 4.307 ( 3.210 -3.825 0.000) 4.994 4.337 ( 1.720 2.582 0.000) 3.102 4.506 ( 3.088 -4.963 0.000) 5.845 5.007 ( 0.504 -1.503 0.000) 1.586 5.127 ( 6.014 -3.778 0.000) 7.103 5.273 ( -1.761 18.702 0.000) 18.785 5.382 ( 0.564 -1.700 0.000) 1.791 5.393 ( -0.253 0.182 0.000) 0.312 5.435 ( 4.293 -4.323 0.000) 6.092 5.441 ( -1.152 -2.530 0.000) 2.780 6.033 ( -4.023 -15.031 0.000) 15.560 ======================= Grid point 30 (19/72) ======================= q-point: ( 0.33 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.240 ( -3.291 5.933 0.000) 6.785 1.246 ( -2.068 7.629 0.000) 7.904 1.449 ( -0.863 -4.030 0.000) 4.122 1.496 ( -3.017 -4.334 0.000) 5.280 1.589 ( 3.257 6.474 0.000) 7.247 1.656 ( 0.342 6.736 0.000) 6.745 1.767 ( -3.374 1.594 0.000) 3.732 1.772 ( -0.029 0.783 0.000) 0.783 1.798 ( 1.121 0.170 0.000) 1.134 1.875 ( -2.063 -4.449 0.000) 4.904 1.911 ( -2.790 -2.211 0.000) 3.560 1.950 ( -4.365 -2.566 0.000) 5.064 2.591 ( 0.807 5.350 0.000) 5.410 2.600 ( 5.579 8.371 0.000) 10.059 2.818 ( -2.409 -6.270 0.000) 6.716 2.826 ( -3.684 0.231 0.000) 3.692 3.169 ( -6.469 -2.132 0.000) 6.812 3.188 ( -5.993 13.379 0.000) 14.660 3.248 ( 4.343 -3.557 0.000) 5.614 3.366 ( 3.256 11.550 0.000) 12.000 3.908 ( -3.127 -5.251 0.000) 6.112 3.979 ( -6.143 14.357 0.000) 15.616 4.039 ( 6.683 -4.919 0.000) 8.298 4.244 ( -3.058 2.251 0.000) 3.797 4.316 ( 3.030 0.333 0.000) 3.048 4.367 ( 0.772 0.801 0.000) 1.112 4.413 ( 6.202 -5.242 0.000) 8.121 4.550 ( 0.621 -5.416 0.000) 5.451 5.041 ( 2.919 3.442 0.000) 4.512 5.213 ( -4.041 16.200 0.000) 16.696 5.245 ( 4.987 -2.098 0.000) 5.410 5.374 ( -1.716 -0.035 0.000) 1.716 5.399 ( 0.969 -0.858 0.000) 1.294 5.424 ( -0.396 -2.089 0.000) 2.126 5.565 ( 8.279 -8.400 0.000) 11.794 5.917 ( -7.262 -14.039 0.000) 15.806 ======================= Grid point 31 (20/72) ======================= q-point: (-0.50 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.211 ( -0.619 6.631 0.000) 6.659 1.211 ( 0.619 6.631 0.000) 6.659 1.447 ( -1.098 -4.432 0.000) 4.566 1.447 ( 1.098 -4.432 0.000) 4.566 1.649 ( -2.073 6.540 0.000) 6.861 1.649 ( 2.073 6.540 0.000) 6.861 1.744 ( -1.503 0.997 0.000) 1.803 1.744 ( 1.503 0.997 0.000) 1.803 1.841 ( -2.234 -3.190 0.000) 3.894 1.841 ( 2.234 -3.190 0.000) 3.894 1.882 ( -0.819 -1.950 0.000) 2.115 1.882 ( 0.819 -1.950 0.000) 2.115 2.634 ( -2.300 7.050 0.000) 7.416 2.634 ( 2.300 7.050 0.000) 7.416 2.795 ( -0.647 -1.890 0.000) 1.998 2.795 ( 0.647 -1.890 0.000) 1.998 3.092 ( -1.283 5.904 0.000) 6.041 3.092 ( 1.283 5.904 0.000) 6.041 3.370 ( -4.025 0.897 0.000) 4.124 3.370 ( 4.025 0.897 0.000) 4.124 3.884 ( -2.078 7.040 0.000) 7.340 3.884 ( 2.078 7.040 0.000) 7.340 4.161 ( -5.127 -0.984 0.000) 5.220 4.161 ( 5.127 -0.984 0.000) 5.220 4.362 ( -1.306 0.617 0.000) 1.444 4.362 ( 1.306 0.617 0.000) 1.444 4.519 ( -3.646 -6.345 0.000) 7.318 4.519 ( 3.646 -6.345 0.000) 7.318 5.121 ( -4.643 10.319 0.000) 11.315 5.121 ( 4.643 10.319 0.000) 11.315 5.326 ( -3.079 -0.777 0.000) 3.175 5.326 ( 3.079 -0.777 0.000) 3.175 5.416 ( -0.575 -0.643 0.000) 0.863 5.416 ( 0.575 -0.643 0.000) 0.863 5.748 ( -9.090 -12.050 0.000) 15.094 5.748 ( 9.090 -12.050 0.000) 15.094 ======================= Grid point 35 (21/72) ======================= q-point: ( 0.00 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.411 ( 0.000 -5.906 0.000) 5.906 1.411 ( 0.000 5.906 0.000) 5.906 1.434 ( 0.000 -0.442 0.000) 0.442 1.434 ( 0.000 0.442 0.000) 0.442 1.653 ( 0.000 -6.236 0.000) 6.236 1.653 ( 0.000 6.236 0.000) 6.236 1.811 ( 0.000 -0.507 0.000) 0.507 1.811 ( 0.000 0.507 0.000) 0.507 1.934 ( 0.000 -4.000 0.000) 4.000 1.934 ( 0.000 4.000 0.000) 4.000 1.961 ( 0.000 -2.996 0.000) 2.996 1.961 ( 0.000 2.996 0.000) 2.996 2.640 ( 0.000 -10.840 0.000) 10.840 2.640 ( 0.000 10.840 0.000) 10.840 2.780 ( 0.000 -9.668 0.000) 9.668 2.780 ( 0.000 9.668 0.000) 9.668 3.351 ( 0.000 -7.769 0.000) 7.769 3.351 ( 0.000 7.769 0.000) 7.769 3.551 ( 0.000 -15.391 0.000) 15.391 3.551 ( 0.000 15.391 0.000) 15.391 3.684 ( 0.000 -15.072 0.000) 15.072 3.684 ( 0.000 15.072 0.000) 15.072 4.230 ( 0.000 -1.085 0.000) 1.085 4.230 ( 0.000 1.085 0.000) 1.085 4.320 ( 0.000 -3.600 0.000) 3.600 4.320 ( 0.000 3.600 0.000) 3.600 4.397 ( 0.000 -5.118 0.000) 5.118 4.397 ( 0.000 5.118 0.000) 5.118 4.979 ( 0.000 -1.035 0.000) 1.035 4.979 ( 0.000 1.035 0.000) 1.035 5.360 ( 0.000 -0.424 0.000) 0.424 5.360 ( 0.000 0.424 0.000) 0.424 5.395 ( 0.000 -0.552 0.000) 0.552 5.395 ( 0.000 0.552 0.000) 0.552 5.724 ( 0.000 -19.119 0.000) 19.119 5.724 ( 0.000 19.119 0.000) 19.119 ======================= Grid point 37 (22/72) ======================= q-point: ( 0.17 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.406 ( -2.437 -3.285 0.000) 4.090 1.406 ( -2.437 3.285 0.000) 4.090 1.412 ( -0.203 -6.177 0.000) 6.180 1.412 ( -0.203 6.177 0.000) 6.180 1.673 ( 1.717 -6.493 0.000) 6.716 1.673 ( 1.717 6.493 0.000) 6.716 1.788 ( -1.978 -2.764 0.000) 3.399 1.788 ( -1.978 2.764 0.000) 3.399 1.921 ( -3.607 -3.669 0.000) 5.145 1.921 ( -3.607 3.669 0.000) 5.145 1.924 ( -1.139 -4.068 0.000) 4.225 1.924 ( -1.139 4.068 0.000) 4.225 2.685 ( 4.132 -10.578 0.000) 11.357 2.685 ( 4.132 10.578 0.000) 11.357 2.734 ( -3.137 -7.953 0.000) 8.549 2.734 ( -3.137 7.953 0.000) 8.549 3.271 ( -6.601 -5.919 0.000) 8.866 3.271 ( -6.601 5.919 0.000) 8.866 3.524 ( -2.919 -2.987 0.000) 4.177 3.524 ( -2.919 2.987 0.000) 4.177 3.754 ( 6.087 -2.891 0.000) 6.738 3.754 ( 6.087 2.891 0.000) 6.738 4.261 ( 3.036 -1.094 0.000) 3.227 4.261 ( 3.036 1.094 0.000) 3.227 4.300 ( -2.687 -3.631 0.000) 4.517 4.300 ( -2.687 3.631 0.000) 4.517 4.405 ( 1.062 -6.486 0.000) 6.573 4.405 ( 1.062 6.486 0.000) 6.573 5.032 ( 4.946 -4.323 0.000) 6.569 5.032 ( 4.946 4.323 0.000) 6.569 5.379 ( 1.788 -1.377 0.000) 2.257 5.379 ( 1.788 1.377 0.000) 2.257 5.393 ( -0.292 -1.137 0.000) 1.174 5.393 ( -0.292 1.137 0.000) 1.174 5.688 ( -3.436 -18.915 0.000) 19.225 5.688 ( -3.436 18.915 0.000) 19.225 ======================= Grid point 39 (23/72) ======================= q-point: ( 0.33 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.354 ( -2.150 -5.303 0.000) 5.722 1.354 ( -2.150 5.303 0.000) 5.722 1.387 ( -2.435 -6.281 0.000) 6.736 1.387 ( -2.435 6.281 0.000) 6.736 1.711 ( 1.845 -5.593 0.000) 5.890 1.711 ( 1.845 5.593 0.000) 5.890 1.755 ( -0.684 -2.879 0.000) 2.959 1.755 ( -0.684 2.879 0.000) 2.959 1.843 ( -3.240 -4.167 0.000) 5.278 1.843 ( -3.240 4.167 0.000) 5.278 1.881 ( -2.972 -3.539 0.000) 4.621 1.881 ( -2.972 3.539 0.000) 4.621 2.701 ( 0.394 -5.470 0.000) 5.484 2.701 ( 0.394 5.470 0.000) 5.484 2.769 ( 2.256 -6.611 0.000) 6.985 2.769 ( 2.256 6.611 0.000) 6.985 3.165 ( -1.273 -2.554 0.000) 2.854 3.165 ( -1.273 2.554 0.000) 2.854 3.421 ( -7.228 -7.695 0.000) 10.557 3.421 ( -7.228 7.695 0.000) 10.557 3.901 ( 7.983 -6.410 0.000) 10.237 3.901 ( 7.983 6.410 0.000) 10.237 4.208 ( -6.079 -6.761 0.000) 9.092 4.208 ( -6.079 6.761 0.000) 9.092 4.338 ( 3.993 -2.152 0.000) 4.536 4.338 ( 3.993 2.152 0.000) 4.536 4.424 ( 0.228 -5.746 0.000) 5.751 4.424 ( 0.228 5.746 0.000) 5.751 5.160 ( 7.109 -6.463 0.000) 9.608 5.160 ( 7.109 6.463 0.000) 9.608 5.373 ( -2.030 -1.230 0.000) 2.374 5.373 ( -2.030 1.230 0.000) 2.374 5.428 ( 2.966 -4.189 0.000) 5.133 5.428 ( 2.966 4.189 0.000) 5.133 5.596 ( -5.182 -17.191 0.000) 17.955 5.596 ( -5.182 17.191 0.000) 17.955 ======================= Grid point 41 (24/72) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.341 ( -1.134 -6.024 0.000) 6.130 1.341 ( 1.134 -6.024 0.000) 6.130 1.341 ( -1.134 6.024 0.000) 6.130 1.341 ( 1.134 6.024 0.000) 6.130 1.745 ( -1.270 -2.721 0.000) 3.003 1.745 ( 1.270 -2.721 0.000) 3.003 1.745 ( -1.270 2.721 0.000) 3.003 1.745 ( 1.270 2.721 0.000) 3.003 1.823 ( -1.805 -3.017 0.000) 3.516 1.823 ( 1.805 -3.017 0.000) 3.516 1.823 ( -1.805 3.017 0.000) 3.516 1.823 ( 1.805 3.017 0.000) 3.516 2.744 ( -3.118 -3.635 0.000) 4.788 2.744 ( 3.118 -3.635 0.000) 4.788 2.744 ( -3.118 3.635 0.000) 4.788 2.744 ( 3.118 3.635 0.000) 4.788 3.254 ( -8.125 -9.174 0.000) 12.254 3.254 ( 8.125 -9.174 0.000) 12.254 3.254 ( -8.125 9.174 0.000) 12.254 3.254 ( 8.125 9.174 0.000) 12.254 4.065 ( -7.833 -8.407 0.000) 11.491 4.065 ( 7.833 -8.407 0.000) 11.491 4.065 ( -7.833 8.407 0.000) 11.491 4.065 ( 7.833 8.407 0.000) 11.491 4.404 ( -2.209 -4.073 0.000) 4.633 4.404 ( 2.209 -4.073 0.000) 4.633 4.404 ( -2.209 4.073 0.000) 4.633 4.404 ( 2.209 4.073 0.000) 4.633 5.296 ( -5.650 -3.683 0.000) 6.744 5.296 ( 5.650 -3.683 0.000) 6.744 5.296 ( -5.650 3.683 0.000) 6.744 5.296 ( 5.650 3.683 0.000) 6.744 5.499 ( -4.109 -10.625 0.000) 11.392 5.499 ( 4.109 -10.625 0.000) 11.392 5.499 ( -4.109 10.625 0.000) 11.392 5.499 ( 4.109 10.625 0.000) 11.392 ======================= Grid point 77 (25/72) ======================= q-point: ( 0.00 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.398 ( 0.000 0.000 18.420) 18.420 0.414 ( 0.000 0.000 19.550) 19.550 0.748 ( 0.000 0.000 33.602) 33.602 1.323 ( 0.000 0.000 -8.698) 8.698 1.474 ( 0.000 0.000 -9.248) 9.248 1.497 ( 0.000 0.000 2.243) 2.243 1.711 ( 0.000 0.000 1.590) 1.590 1.751 ( 0.000 0.000 -0.294) 0.294 1.877 ( 0.000 0.000 0.460) 0.460 1.948 ( 0.000 0.000 4.242) 4.242 1.975 ( 0.000 0.000 0.341) 0.341 2.251 ( 0.000 0.000 1.488) 1.488 2.351 ( 0.000 0.000 -5.345) 5.345 2.411 ( 0.000 0.000 -2.156) 2.156 2.678 ( 0.000 0.000 1.967) 1.967 2.719 ( 0.000 0.000 11.465) 11.465 2.732 ( 0.000 0.000 3.046) 3.046 2.776 ( 0.000 0.000 -0.395) 0.395 2.974 ( 0.000 0.000 -4.723) 4.723 3.364 ( 0.000 0.000 -4.499) 4.499 3.642 ( 0.000 0.000 -9.989) 9.989 3.761 ( 0.000 0.000 8.814) 8.814 3.763 ( 0.000 0.000 -10.994) 10.994 4.213 ( 0.000 0.000 -5.304) 5.304 4.266 ( 0.000 0.000 3.033) 3.033 4.324 ( 0.000 0.000 2.529) 2.529 4.600 ( 0.000 0.000 3.189) 3.189 4.865 ( 0.000 0.000 0.083) 0.083 4.888 ( 0.000 0.000 -0.367) 0.367 4.970 ( 0.000 0.000 0.609) 0.609 4.972 ( 0.000 0.000 -3.181) 3.181 5.013 ( 0.000 0.000 -0.357) 0.357 5.483 ( 0.000 0.000 0.302) 0.302 5.597 ( 0.000 0.000 -8.307) 8.307 6.207 ( 0.000 0.000 17.213) 17.213 6.958 ( 0.000 0.000 -4.793) 4.793 ======================= Grid point 78 (26/72) ======================= q-point: ( 0.17 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.541 ( 13.269 0.000 12.431) 18.182 0.572 ( 14.232 0.000 12.113) 18.689 1.000 ( 19.808 0.000 24.148) 31.233 1.338 ( 1.090 0.000 -7.169) 7.252 1.468 ( -0.174 0.000 -9.875) 9.876 1.484 ( -2.420 0.000 2.738) 3.654 1.689 ( -1.785 0.000 0.327) 1.815 1.751 ( -0.406 0.000 -0.694) 0.804 1.845 ( -2.319 0.000 4.618) 5.168 1.887 ( -4.077 0.000 2.790) 4.940 1.963 ( -1.379 0.000 0.845) 1.618 2.191 ( -4.589 0.000 2.349) 5.155 2.362 ( -4.414 0.000 -1.593) 4.692 2.365 ( 0.453 0.000 -6.027) 6.044 2.683 ( -5.554 0.000 4.443) 7.113 2.722 ( 3.534 0.000 1.274) 3.757 2.741 ( -1.578 0.000 3.769) 4.086 2.792 ( -8.040 0.000 4.526) 9.226 2.800 ( 1.847 0.000 -0.443) 1.899 3.218 ( -12.977 0.000 -0.696) 12.995 3.565 ( -8.141 0.000 -0.573) 8.161 3.644 ( -7.114 0.000 1.418) 7.254 3.815 ( 5.237 0.000 -16.492) 17.303 4.274 ( 3.035 0.000 0.477) 3.073 4.307 ( -1.489 0.000 -4.286) 4.537 4.371 ( 4.159 0.000 -4.253) 5.949 4.871 ( 0.534 0.000 0.122) 0.547 4.887 ( 17.702 0.000 -12.195) 21.496 4.894 ( 0.566 0.000 -0.332) 0.656 4.965 ( -0.423 0.000 0.545) 0.690 5.006 ( -0.660 0.000 -0.355) 0.749 5.074 ( 7.341 0.000 -4.678) 8.705 5.508 ( 3.187 0.000 0.682) 3.259 5.692 ( 8.901 0.000 -3.247) 9.475 6.147 ( -5.057 0.000 17.854) 18.557 6.737 ( -14.085 0.000 6.176) 15.379 ======================= Grid point 79 (27/72) ======================= q-point: ( 0.33 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.861 ( 16.128 0.000 8.538) 18.249 0.888 ( 15.758 0.000 6.411) 17.012 1.332 ( -3.057 0.000 -2.259) 3.801 1.354 ( -2.683 0.000 9.612) 9.979 1.448 ( 10.933 0.000 0.936) 10.973 1.514 ( 9.218 0.000 -1.801) 9.392 1.654 ( -1.046 0.000 -2.684) 2.880 1.721 ( -2.514 0.000 -2.206) 3.344 1.789 ( -4.139 0.000 2.758) 4.973 1.824 ( -0.202 0.000 3.859) 3.864 1.919 ( -2.747 0.000 2.300) 3.583 2.124 ( -1.052 0.000 3.025) 3.203 2.255 ( -5.607 0.000 -0.329) 5.616 2.304 ( -8.722 0.000 -5.712) 10.426 2.524 ( -5.441 0.000 2.457) 5.970 2.664 ( -4.841 0.000 4.769) 6.796 2.736 ( -0.837 0.000 5.462) 5.526 2.792 ( 2.978 0.000 0.403) 3.005 2.832 ( 1.013 0.000 -0.392) 1.087 2.911 ( -14.600 0.000 5.324) 15.541 3.423 ( -4.448 0.000 0.169) 4.451 3.488 ( -6.737 0.000 2.299) 7.119 3.962 ( 8.392 0.000 -19.966) 21.658 4.254 ( -4.194 0.000 -12.473) 13.159 4.352 ( 3.785 0.000 0.208) 3.791 4.416 ( 0.822 0.000 -2.104) 2.259 4.885 ( 0.879 0.000 0.211) 0.904 4.906 ( 0.421 0.000 -0.122) 0.438 4.957 ( -0.185 0.000 0.253) 0.314 4.987 ( -1.097 0.000 -0.337) 1.147 5.105 ( 5.623 0.000 -10.644) 12.038 5.183 ( 2.337 0.000 -8.217) 8.543 5.632 ( 8.508 0.000 5.901) 10.355 5.891 ( 5.833 0.000 7.109) 9.196 6.057 ( 0.213 0.000 9.896) 9.898 6.483 ( -11.649 0.000 5.069) 12.704 ======================= Grid point 80 (28/72) ======================= q-point: (-0.50 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.156 ( -12.684 0.000 9.436) 15.809 1.156 ( 12.684 0.000 9.436) 15.809 1.177 ( -11.825 0.000 2.718) 12.134 1.177 ( 11.825 0.000 2.718) 12.134 1.599 ( -6.500 0.000 -4.183) 7.729 1.599 ( 6.500 0.000 -4.183) 7.729 1.668 ( -2.186 0.000 -3.687) 4.286 1.668 ( 2.186 0.000 -3.687) 4.286 1.849 ( -1.603 0.000 4.184) 4.480 1.849 ( 1.603 0.000 4.184) 4.480 1.991 ( -19.099 0.000 -0.250) 19.101 1.991 ( 19.099 0.000 -0.250) 19.101 2.155 ( -3.720 0.000 1.557) 4.032 2.155 ( 3.720 0.000 1.557) 4.032 2.537 ( -5.983 0.000 6.663) 8.955 2.537 ( 5.983 0.000 6.663) 8.955 2.743 ( -2.419 0.000 3.635) 4.366 2.743 ( 2.419 0.000 3.635) 4.366 2.833 ( -0.972 0.000 -0.129) 0.981 2.833 ( 0.972 0.000 -0.129) 0.981 3.399 ( -1.854 0.000 1.635) 2.472 3.399 ( 1.854 0.000 1.635) 2.472 4.130 ( -7.651 0.000 -18.604) 20.115 4.130 ( 7.651 0.000 -18.604) 20.115 4.409 ( -1.637 0.000 -0.218) 1.652 4.409 ( 1.637 0.000 -0.218) 1.652 4.903 ( -0.692 0.000 0.222) 0.727 4.903 ( 0.692 0.000 0.222) 0.727 4.965 ( -0.950 0.000 -0.213) 0.974 4.965 ( 0.950 0.000 -0.213) 0.974 5.179 ( -2.129 0.000 -9.011) 9.259 5.179 ( 2.129 0.000 -9.011) 9.259 5.811 ( -8.255 0.000 11.982) 14.551 5.811 ( 8.255 0.000 11.982) 14.551 6.242 ( -12.127 0.000 2.518) 12.386 6.242 ( 12.127 0.000 2.518) 12.386 ======================= Grid point 84 (29/72) ======================= q-point: ( 0.00 0.10 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.511 ( 0.000 10.448 13.918) 17.403 0.574 ( 0.000 13.354 12.755) 18.467 1.007 ( 0.000 21.186 22.309) 30.766 1.331 ( 0.000 0.979 -7.261) 7.327 1.462 ( 0.000 -0.412 -9.233) 9.242 1.491 ( 0.000 -0.500 2.163) 2.220 1.725 ( 0.000 1.340 1.047) 1.701 1.737 ( 0.000 -1.487 1.756) 2.301 1.887 ( 0.000 1.704 -0.899) 1.926 1.906 ( 0.000 -4.955 1.435) 5.158 1.944 ( 0.000 0.014 5.335) 5.335 2.227 ( 0.000 -2.348 -0.839) 2.494 2.465 ( 0.000 8.178 -4.627) 9.396 2.503 ( 0.000 3.551 -6.170) 7.119 2.706 ( 0.000 3.135 3.209) 4.486 2.729 ( 0.000 1.976 4.054) 4.510 2.805 ( 0.000 5.151 6.854) 8.574 2.940 ( 0.000 -0.466 1.373) 1.450 3.008 ( 0.000 19.717 -0.835) 19.735 3.342 ( 0.000 0.508 -5.267) 5.291 3.636 ( 0.000 -0.554 -10.470) 10.485 3.733 ( 0.000 -2.522 9.119) 9.461 3.745 ( 0.000 -1.433 -11.330) 11.421 4.214 ( 0.000 0.006 -6.596) 6.596 4.258 ( 0.000 -0.541 2.550) 2.607 4.313 ( 0.000 -0.937 3.121) 3.259 4.469 ( 0.000 -5.703 6.945) 8.987 4.895 ( 0.000 -2.075 -0.800) 2.224 4.903 ( 0.000 0.145 -1.012) 1.022 4.991 ( 0.000 -0.041 0.706) 0.708 5.040 ( 0.000 2.491 -0.759) 2.604 5.184 ( 0.000 13.444 -12.613) 18.435 5.472 ( 0.000 -1.035 0.118) 1.042 5.557 ( 0.000 -3.671 -7.791) 8.613 6.144 ( 0.000 -6.034 16.651) 17.710 6.769 ( 0.000 -12.507 2.404) 12.737 ======================= Grid point 85 (30/72) ======================= q-point: ( 0.17 0.10 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.645 ( 11.308 6.983 11.919) 17.852 0.660 ( 9.681 10.821 10.083) 17.677 1.186 ( 14.417 15.513 15.850) 26.452 1.355 ( 2.053 1.812 -5.719) 6.341 1.450 ( -1.597 -1.534 -5.738) 6.151 1.470 ( -1.252 -0.224 -0.330) 1.314 1.708 ( -1.433 1.320 0.264) 1.966 1.737 ( 0.058 -0.924 1.796) 2.020 1.869 ( -2.388 -0.286 -0.006) 2.405 1.881 ( -3.290 0.976 4.761) 5.869 1.902 ( -1.147 -2.803 3.077) 4.318 2.209 ( -2.309 -0.431 -0.594) 2.423 2.435 ( -5.159 6.621 -4.112) 9.347 2.462 ( -0.740 5.796 -3.608) 6.868 2.690 ( -5.145 2.647 2.061) 6.142 2.704 ( -4.040 -1.531 5.763) 7.203 2.762 ( 0.449 3.121 3.973) 5.072 2.869 ( -1.631 7.185 2.419) 7.755 3.032 ( -1.801 18.357 -2.898) 18.671 3.216 ( -8.991 1.317 -0.996) 9.142 3.524 ( -10.803 -3.531 3.239) 11.818 3.626 ( -6.832 -0.954 -0.177) 6.901 3.798 ( 5.337 -1.373 -17.297) 18.154 4.268 ( 1.523 -1.692 -4.864) 5.371 4.280 ( 0.254 -1.278 -1.024) 1.658 4.351 ( 3.717 -1.320 -1.445) 4.201 4.622 ( 11.412 -8.910 4.009) 15.023 4.901 ( 0.305 -1.041 -0.154) 1.096 4.912 ( 0.416 -1.975 -1.259) 2.379 4.975 ( -0.531 0.389 1.066) 1.253 5.120 ( 4.944 4.239 -2.753) 7.070 5.224 ( 3.391 10.287 -11.746) 15.978 5.491 ( 2.681 -1.560 0.052) 3.103 5.651 ( 8.786 -3.859 -3.094) 10.083 6.095 ( -4.335 -5.211 16.453) 17.795 6.643 ( -9.811 -7.652 4.416) 13.203 ======================= Grid point 86 (31/72) ======================= q-point: ( 0.33 0.10 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.914 ( 13.348 3.514 8.839) 16.390 0.917 ( 14.453 4.524 7.832) 17.050 1.335 ( -2.631 0.739 0.432) 2.766 1.361 ( -6.530 -0.455 5.151) 8.329 1.465 ( 5.327 1.396 -7.041) 8.939 1.556 ( 11.373 4.403 3.505) 12.689 1.677 ( -0.528 1.198 -3.183) 3.442 1.752 ( 1.470 3.160 1.834) 3.938 1.776 ( -3.930 -1.118 1.419) 4.325 1.845 ( -0.942 2.013 3.385) 4.049 1.888 ( -0.751 -1.719 3.486) 3.958 2.133 ( -5.165 -0.395 -0.566) 5.211 2.319 ( -4.236 7.637 -0.152) 8.734 2.433 ( -3.206 7.877 -0.952) 8.557 2.547 ( -7.137 3.453 2.606) 8.346 2.636 ( -2.290 -0.915 3.637) 4.395 2.758 ( -1.864 3.351 1.147) 4.002 2.821 ( -5.130 0.946 0.970) 5.306 2.974 ( -1.679 11.817 1.389) 12.017 3.048 ( -5.504 13.903 2.217) 15.117 3.368 ( -3.667 -4.747 1.572) 6.201 3.463 ( -7.366 -1.499 1.592) 7.684 3.942 ( 8.058 -1.758 -19.590) 21.255 4.220 ( -4.188 -3.145 -12.796) 13.826 4.347 ( 3.547 -0.278 0.996) 3.695 4.402 ( 1.252 -1.184 -0.967) 1.976 4.789 ( 5.135 -8.086 -0.015) 9.579 4.895 ( -1.068 -5.984 -1.282) 6.212 4.923 ( 0.870 2.268 0.092) 2.431 4.964 ( -0.782 2.212 0.939) 2.527 5.201 ( 3.173 4.811 -5.072) 7.677 5.272 ( 0.563 5.714 -8.518) 10.273 5.601 ( 7.752 -2.965 4.937) 9.657 5.846 ( 5.460 -4.407 6.417) 9.509 6.018 ( 0.780 -3.905 8.829) 9.685 6.432 ( -10.815 -4.681 3.393) 12.263 ======================= Grid point 87 (32/72) ======================= q-point: (-0.50 0.10 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.142 ( -3.130 -0.919 10.405) 10.904 1.142 ( 3.130 -0.919 10.405) 10.904 1.220 ( -3.089 3.854 2.261) 5.432 1.220 ( 3.089 3.854 2.261) 5.432 1.577 ( -5.341 -0.947 -3.714) 6.574 1.577 ( 5.341 -0.947 -3.714) 6.574 1.705 ( -1.020 1.554 -3.162) 3.668 1.705 ( 1.020 1.554 -3.162) 3.668 1.849 ( -1.084 0.556 4.261) 4.432 1.849 ( 1.084 0.556 4.261) 4.432 1.968 ( -11.592 -0.650 -1.025) 11.655 1.968 ( 11.592 -0.650 -1.025) 11.655 2.317 ( -4.530 12.684 0.985) 13.505 2.317 ( 4.530 12.684 0.985) 13.505 2.539 ( -5.854 0.622 7.013) 9.156 2.539 ( 5.854 0.622 7.013) 9.156 2.741 ( -1.796 1.638 0.316) 2.451 2.741 ( 1.796 1.638 0.316) 2.451 2.986 ( -1.809 12.093 0.682) 12.247 2.986 ( 1.809 12.093 0.682) 12.247 3.361 ( -2.525 -2.568 1.823) 4.037 3.361 ( 2.525 -2.568 1.823) 4.037 4.102 ( -7.199 -2.633 -17.895) 19.468 4.102 ( 7.199 -2.633 -17.895) 19.468 4.400 ( -1.455 -0.723 0.402) 1.673 4.400 ( 1.455 -0.723 0.402) 1.673 4.860 ( -2.357 -6.730 -1.166) 7.225 4.860 ( 2.357 -6.730 -1.166) 7.225 4.944 ( -1.101 2.694 0.519) 2.956 4.944 ( 1.101 2.694 0.519) 2.956 5.253 ( -1.973 4.678 -6.519) 8.263 5.253 ( 1.973 4.678 -6.519) 8.263 5.769 ( -7.889 -4.112 11.004) 14.150 5.769 ( 7.889 -4.112 11.004) 14.150 6.201 ( -11.846 -3.893 1.687) 12.583 6.201 ( 11.846 -3.893 1.687) 12.583 ======================= Grid point 91 (33/72) ======================= q-point: ( 0.00 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 104 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.774 ( 0.000 14.718 5.390) 15.674 0.872 ( 0.000 15.035 6.353) 16.323 1.371 ( 0.000 3.157 -4.244) 5.289 1.425 ( 0.000 15.147 9.443) 17.849 1.469 ( 0.000 1.679 -8.627) 8.789 1.479 ( 0.000 -0.531 0.515) 0.740 1.725 ( 0.000 2.734 4.595) 5.347 1.757 ( 0.000 1.002 -0.348) 1.061 1.826 ( 0.000 -1.848 3.402) 3.871 1.912 ( 0.000 0.172 2.063) 2.071 1.973 ( 0.000 2.950 0.686) 3.028 2.164 ( 0.000 -3.686 0.503) 3.720 2.507 ( 0.000 -3.266 -2.951) 4.402 2.566 ( 0.000 1.438 -5.018) 5.220 2.765 ( 0.000 3.951 4.239) 5.795 2.830 ( 0.000 6.468 3.720) 7.462 2.845 ( 0.000 1.645 -0.035) 1.645 3.041 ( 0.000 6.870 2.259) 7.232 3.420 ( 0.000 5.023 0.996) 5.121 3.468 ( 0.000 22.612 -3.442) 22.873 3.625 ( 0.000 -0.391 -7.485) 7.495 3.694 ( 0.000 1.315 8.431) 8.533 3.726 ( 0.000 0.441 -14.248) 14.254 4.201 ( 0.000 -1.668 -8.838) 8.994 4.247 ( 0.000 -0.527 1.892) 1.964 4.302 ( 0.000 0.305 3.956) 3.967 4.375 ( 0.000 -3.796 4.941) 6.231 4.780 ( 0.000 -6.166 -1.783) 6.419 4.945 ( 0.000 -0.622 0.914) 1.106 4.995 ( 0.000 2.396 2.400) 3.391 5.087 ( 0.000 1.622 -1.286) 2.070 5.336 ( 0.000 3.150 -7.893) 8.499 5.447 ( 0.000 -1.396 -0.240) 1.417 5.469 ( 0.000 -4.389 -5.835) 7.302 5.978 ( 0.000 -9.976 15.116) 18.112 6.540 ( 0.000 -10.714 -0.165) 10.715 ======================= Grid point 92 (34/72) ======================= q-point: ( 0.17 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.835 ( 5.608 11.329 6.562) 14.243 0.923 ( 5.449 13.996 6.375) 16.317 1.382 ( 0.169 2.842 -1.836) 3.387 1.431 ( -2.198 0.524 -3.035) 3.784 1.473 ( -0.483 1.843 -3.640) 4.108 1.508 ( 6.252 8.286 3.962) 11.110 1.734 ( -1.711 1.315 -0.349) 2.186 1.752 ( 2.017 3.417 4.466) 5.974 1.817 ( -0.617 -1.285 3.026) 3.344 1.888 ( -2.104 0.415 5.109) 5.541 1.938 ( -2.251 2.973 -0.643) 3.784 2.172 ( -0.382 -2.953 -0.357) 2.998 2.475 ( -2.619 -2.728 -1.939) 4.250 2.555 ( -1.481 2.312 -3.590) 4.519 2.706 ( -4.571 4.574 7.839) 10.161 2.808 ( -2.604 5.728 3.798) 7.349 2.860 ( 2.571 6.016 -3.388) 7.367 2.998 ( -5.243 5.568 -1.485) 7.791 3.280 ( -7.311 4.392 1.700) 8.697 3.455 ( -11.880 1.511 3.122) 12.376 3.489 ( -1.673 18.948 -4.018) 19.442 3.639 ( -6.111 3.888 2.663) 7.717 3.788 ( 5.410 1.372 -17.964) 18.811 4.205 ( -1.403 -3.485 -7.925) 8.771 4.276 ( 2.984 0.094 1.426) 3.309 4.329 ( 2.462 -0.845 0.530) 2.657 4.494 ( 9.153 -4.543 4.798) 11.289 4.773 ( -0.548 -6.635 -1.747) 6.883 4.949 ( 0.792 0.206 1.787) 1.966 5.005 ( 1.095 2.982 2.219) 3.875 5.176 ( 5.676 1.379 -1.086) 5.941 5.345 ( 0.683 2.579 -7.434) 7.898 5.451 ( 1.452 -2.231 -1.156) 2.902 5.554 ( 7.887 -5.180 -2.453) 9.749 5.945 ( -2.978 -9.264 14.182) 17.199 6.471 ( -6.253 -9.250 0.058) 11.166 ======================= Grid point 93 (35/72) ======================= q-point: ( 0.33 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 152 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.989 ( 8.803 4.938 8.060) 12.916 1.069 ( 7.365 8.523 7.794) 13.698 1.339 ( -2.552 0.297 -1.579) 3.016 1.391 ( -3.211 3.929 2.371) 5.601 1.491 ( 2.513 0.968 -5.080) 5.750 1.622 ( 2.787 1.316 1.983) 3.665 1.688 ( -1.570 0.344 -1.708) 2.346 1.753 ( -2.421 -1.110 0.882) 2.806 1.849 ( 3.783 2.892 1.105) 4.889 1.858 ( 0.170 2.258 4.194) 4.766 1.907 ( -1.214 2.631 1.649) 3.334 2.111 ( -5.802 -2.111 -0.846) 6.232 2.428 ( -1.146 -0.458 -0.582) 1.364 2.524 ( -0.718 2.837 3.448) 4.523 2.624 ( -3.377 8.005 5.696) 10.389 2.774 ( 0.403 7.014 0.176) 7.027 2.838 ( -8.645 6.229 -4.186) 11.448 2.908 ( 0.455 9.033 -1.225) 9.127 3.175 ( -6.422 4.789 -0.129) 8.012 3.222 ( -5.257 -2.545 4.737) 7.521 3.462 ( -2.475 17.816 -2.922) 18.223 3.500 ( -5.127 8.405 1.934) 10.034 3.914 ( 6.598 -0.105 -17.268) 18.486 4.146 ( -4.071 -3.585 -11.171) 12.419 4.344 ( 3.049 0.047 1.708) 3.495 4.378 ( 1.711 -1.055 0.383) 2.047 4.650 ( 5.567 -5.615 0.904) 7.958 4.758 ( -0.997 -6.500 -1.714) 6.796 4.974 ( 1.552 1.807 2.365) 3.356 5.022 ( 0.105 3.087 2.345) 3.878 5.266 ( 3.313 1.614 -1.907) 4.149 5.348 ( -0.660 1.793 -5.467) 5.791 5.523 ( 5.553 -4.440 2.859) 7.663 5.724 ( 3.835 -7.301 5.343) 9.826 5.906 ( 3.038 -6.979 6.137) 9.777 6.308 ( -9.510 -7.486 -0.068) 12.103 ======================= Grid point 94 (36/72) ======================= q-point: (-0.50 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.132 ( -3.170 0.408 10.097) 10.591 1.132 ( 3.170 0.408 10.097) 10.591 1.325 ( -2.064 6.152 0.136) 6.491 1.325 ( 2.064 6.152 0.136) 6.491 1.566 ( -4.811 -0.149 -1.094) 4.936 1.566 ( 4.811 -0.149 -1.094) 4.936 1.711 ( -1.684 -0.425 -2.063) 2.697 1.711 ( 1.684 -0.425 -2.063) 2.697 1.875 ( -1.681 1.622 3.977) 4.613 1.875 ( 1.681 1.622 3.977) 4.613 1.967 ( -7.144 0.011 -1.755) 7.356 1.967 ( 7.144 0.011 -1.755) 7.356 2.460 ( -4.168 0.349 2.072) 4.668 2.460 ( 4.168 0.349 2.072) 4.668 2.672 ( -7.119 10.529 1.986) 12.864 2.672 ( 7.119 10.529 1.986) 12.864 2.838 ( -5.033 9.279 -0.393) 10.564 2.838 ( 5.033 9.279 -0.393) 10.564 3.146 ( -3.136 0.454 0.665) 3.238 3.146 ( 3.136 0.454 0.665) 3.238 3.441 ( -1.286 13.119 -0.247) 13.185 3.441 ( 1.286 13.119 -0.247) 13.185 4.043 ( -5.920 -2.316 -14.891) 16.191 4.043 ( 5.920 -2.316 -14.891) 16.191 4.386 ( -0.911 -0.520 1.279) 1.654 4.386 ( 0.911 -0.520 1.279) 1.654 4.727 ( -2.361 -5.947 -1.190) 6.508 4.727 ( 2.361 -5.947 -1.190) 6.508 5.006 ( -1.410 2.821 2.256) 3.877 5.006 ( 1.410 2.821 2.256) 3.877 5.319 ( -2.051 1.702 -3.685) 4.548 5.319 ( 2.051 1.702 -3.685) 4.548 5.655 ( -6.621 -6.787 8.650) 12.834 5.655 ( 6.621 -6.787 8.650) 12.834 6.094 ( -11.302 -6.611 -0.317) 13.097 6.094 ( 11.302 -6.611 -0.317) 13.097 ======================= Grid point 98 (37/72) ======================= q-point: ( 0.00 0.30 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.072 ( 0.000 14.154 -0.448) 14.161 1.145 ( 0.000 11.521 4.168) 12.252 1.431 ( 0.000 0.808 1.460) 1.669 1.483 ( 0.000 0.415 -5.188) 5.204 1.505 ( 0.000 5.050 -5.673) 7.596 1.550 ( 0.000 0.586 0.086) 0.593 1.733 ( 0.000 -2.091 -2.095) 2.960 1.861 ( 0.000 3.646 4.933) 6.134 1.869 ( 0.000 3.180 9.247) 9.779 1.935 ( 0.000 5.484 3.198) 6.349 2.032 ( 0.000 2.081 -4.402) 4.869 2.089 ( 0.000 -3.569 2.988) 4.655 2.403 ( 0.000 -4.913 0.057) 4.913 2.572 ( 0.000 0.212 -3.587) 3.593 2.889 ( 0.000 3.428 -6.594) 7.432 2.892 ( 0.000 -1.216 -0.780) 1.444 2.942 ( 0.000 12.397 4.481) 13.182 3.175 ( 0.000 7.277 1.426) 7.415 3.391 ( 0.000 -6.129 8.861) 10.774 3.573 ( 0.000 -3.832 -4.654) 6.029 3.788 ( 0.000 4.915 -12.476) 13.409 3.818 ( 0.000 8.057 -6.975) 10.657 3.898 ( 0.000 15.628 5.335) 16.514 4.156 ( 0.000 -1.972 -7.062) 7.332 4.239 ( 0.000 -0.209 1.454) 1.469 4.315 ( 0.000 0.278 2.848) 2.862 4.322 ( 0.000 -1.167 3.761) 3.938 4.661 ( 0.000 -6.173 -0.557) 6.198 4.968 ( 0.000 6.587 0.211) 6.590 5.055 ( 0.000 2.946 2.969) 4.182 5.089 ( 0.000 -1.547 -1.706) 2.303 5.363 ( 0.000 0.299 -4.075) 4.086 5.399 ( 0.000 -2.484 -2.741) 3.699 5.417 ( 0.000 -1.493 -0.273) 1.518 5.760 ( 0.000 -11.143 12.580) 16.806 6.313 ( 0.000 -12.221 -2.847) 12.548 ======================= Grid point 99 (38/72) ======================= q-point: ( 0.17 0.30 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.073 ( 0.601 11.546 1.502) 11.659 1.182 ( 2.871 10.861 4.425) 12.074 1.410 ( -1.958 1.247 -0.942) 2.505 1.479 ( -0.234 -0.449 -3.722) 3.756 1.512 ( 0.596 6.285 -3.142) 7.052 1.579 ( 2.671 0.819 -0.255) 2.805 1.733 ( -0.319 -1.266 -2.494) 2.815 1.788 ( -4.073 1.318 5.800) 7.209 1.884 ( -1.133 2.622 6.860) 7.431 1.919 ( -1.154 2.499 1.265) 3.030 2.000 ( -1.477 3.073 -1.599) 3.766 2.098 ( -0.758 -4.256 1.508) 4.578 2.400 ( 0.011 -2.700 -1.379) 3.031 2.573 ( -0.349 0.964 -0.214) 1.047 2.843 ( -2.245 0.682 -0.788) 2.475 2.921 ( -2.130 12.944 2.266) 13.312 2.948 ( 3.205 0.696 -6.398) 7.190 3.127 ( -4.816 7.351 0.556) 8.805 3.265 ( -6.533 -2.667 7.088) 10.001 3.445 ( -11.244 -2.148 -2.136) 11.645 3.811 ( -0.915 6.451 -10.417) 12.286 3.824 ( -2.395 11.863 -0.838) 12.131 3.894 ( 2.995 9.812 -5.621) 11.698 4.147 ( -1.155 -1.439 -5.326) 5.636 4.283 ( 3.737 0.683 1.381) 4.042 4.318 ( 1.836 0.028 1.905) 2.646 4.419 ( 6.854 -3.559 3.943) 8.671 4.662 ( 0.122 -4.460 -0.303) 4.472 4.982 ( 1.258 5.892 1.436) 6.194 5.063 ( 0.617 2.358 3.040) 3.897 5.170 ( 5.925 -1.981 -0.833) 6.302 5.366 ( 0.199 0.103 -3.562) 3.569 5.408 ( 0.661 -1.871 -1.242) 2.341 5.462 ( 5.100 -3.723 -1.628) 6.521 5.740 ( -1.636 -10.527 11.390) 15.595 6.263 ( -4.763 -11.633 -2.761) 12.870 ======================= Grid point 100 (39/72) ======================= q-point: ( 0.33 0.30 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.108 ( 2.781 6.609 4.603) 8.520 1.214 ( -0.730 5.554 7.376) 9.262 1.392 ( 1.161 4.640 -3.838) 6.133 1.463 ( -1.244 0.505 -3.387) 3.643 1.531 ( 1.436 5.395 0.854) 5.648 1.625 ( 0.499 -0.658 2.838) 2.955 1.707 ( -1.360 1.764 -1.330) 2.594 1.734 ( -1.628 -0.687 0.431) 1.819 1.850 ( -0.490 -0.659 1.893) 2.063 1.911 ( 0.315 0.740 0.964) 1.256 1.966 ( -2.238 2.067 1.078) 3.232 2.040 ( -4.526 -4.634 1.781) 6.718 2.417 ( 1.894 1.075 -3.561) 4.174 2.546 ( -2.412 2.125 2.655) 4.169 2.797 ( -2.197 -0.393 -0.094) 2.234 2.858 ( -4.052 9.666 -2.885) 10.871 2.965 ( -0.901 0.988 0.851) 1.585 3.099 ( 4.615 9.553 -2.779) 10.967 3.201 ( -10.950 -0.048 -0.606) 10.967 3.221 ( 0.141 3.999 1.985) 4.467 3.727 ( -4.616 12.625 1.637) 13.542 3.761 ( -3.983 7.113 -9.678) 12.654 3.981 ( 4.388 6.617 -9.240) 12.183 4.113 ( -2.083 1.369 -5.295) 5.852 4.353 ( 2.624 0.830 2.548) 3.751 4.367 ( 2.111 0.173 1.031) 2.356 4.552 ( 5.578 -4.726 1.891) 7.551 4.661 ( -0.430 -2.588 -0.513) 2.673 5.014 ( 1.824 3.852 3.502) 5.516 5.070 ( -0.235 1.451 3.760) 4.037 5.270 ( 3.781 -0.957 -0.594) 3.945 5.361 ( -0.878 -0.015 -2.513) 2.662 5.441 ( 2.907 -3.249 1.122) 4.502 5.571 ( 1.612 -7.268 3.751) 8.337 5.747 ( 5.420 -8.550 3.113) 10.591 6.128 ( -8.329 -10.477 -2.566) 13.628 ======================= Grid point 101 (40/72) ======================= q-point: (-0.50 0.30 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.169 ( -2.927 3.312 7.255) 8.496 1.169 ( 2.927 3.312 7.255) 8.496 1.433 ( -1.884 3.220 -3.284) 4.970 1.433 ( 1.884 3.220 -3.284) 4.970 1.583 ( -3.455 2.593 3.051) 5.289 1.583 ( 3.455 2.593 3.051) 5.289 1.703 ( -1.026 -0.168 -1.527) 1.847 1.703 ( 1.026 -0.168 -1.527) 1.847 1.895 ( -3.529 -0.267 1.864) 4.000 1.895 ( 3.529 -0.267 1.864) 4.000 1.951 ( -2.893 -1.622 0.605) 3.372 1.951 ( 2.893 -1.622 0.605) 3.372 2.478 ( -3.782 2.880 -1.317) 4.933 2.478 ( 3.782 2.880 -1.317) 4.933 2.786 ( -1.806 2.272 -1.416) 3.229 2.786 ( 1.806 2.272 -1.416) 3.229 3.022 ( -6.134 3.112 1.169) 6.977 3.022 ( 6.134 3.112 1.169) 6.977 3.201 ( -3.483 8.353 -1.589) 9.189 3.201 ( 3.483 8.353 -1.589) 9.189 3.691 ( -1.630 8.784 -4.116) 9.837 3.691 ( 1.630 8.784 -4.116) 9.837 4.060 ( -3.252 4.504 -7.243) 9.128 4.060 ( 3.252 4.504 -7.243) 9.128 4.384 ( -0.428 0.406 2.019) 2.103 4.384 ( 0.428 0.406 2.019) 2.103 4.634 ( -2.504 -3.082 -0.179) 3.975 4.634 ( 2.504 -3.082 -0.179) 3.975 5.050 ( -1.549 2.011 4.178) 4.889 5.050 ( 1.549 2.011 4.178) 4.889 5.330 ( -2.194 -0.333 -1.651) 2.766 5.330 ( 2.194 -0.333 -1.651) 2.766 5.520 ( -4.298 -5.930 5.244) 9.007 5.520 ( 4.298 -5.930 5.244) 9.007 5.935 ( -10.396 -9.244 -2.049) 14.062 5.935 ( 10.396 -9.244 -2.049) 14.062 ======================= Grid point 105 (41/72) ======================= q-point: ( 0.00 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 104 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.317 ( 0.000 9.164 -3.280) 9.733 1.330 ( 0.000 6.903 4.187) 8.073 1.428 ( 0.000 -0.064 0.081) 0.103 1.476 ( 0.000 -0.470 -1.797) 1.857 1.559 ( 0.000 0.479 0.165) 0.507 1.646 ( 0.000 6.915 -2.962) 7.523 1.689 ( 0.000 -1.905 -6.048) 6.341 1.865 ( 0.000 -1.227 5.485) 5.621 1.926 ( 0.000 2.116 5.114) 5.534 2.007 ( 0.000 -3.053 -3.701) 4.798 2.032 ( 0.000 0.851 4.184) 4.270 2.035 ( 0.000 -1.325 4.569) 4.757 2.400 ( 0.000 5.123 -2.014) 5.505 2.599 ( 0.000 2.186 -4.389) 4.904 2.804 ( 0.000 -5.826 -1.173) 5.943 2.912 ( 0.000 -2.339 -5.444) 5.926 3.237 ( 0.000 11.475 -4.231) 12.230 3.287 ( 0.000 3.225 7.122) 7.818 3.377 ( 0.000 11.439 5.494) 12.690 3.465 ( 0.000 -6.574 -4.197) 7.800 3.775 ( 0.000 -7.706 -11.319) 13.693 3.839 ( 0.000 -4.745 -0.291) 4.754 4.146 ( 0.000 5.166 -0.249) 5.172 4.147 ( 0.000 0.903 -5.178) 5.256 4.256 ( 0.000 2.368 0.798) 2.499 4.326 ( 0.000 0.944 -0.750) 1.206 4.365 ( 0.000 7.004 7.321) 10.132 4.539 ( 0.000 -4.310 2.965) 5.231 5.036 ( 0.000 -2.995 -0.731) 3.083 5.057 ( 0.000 -0.648 2.953) 3.023 5.263 ( 0.000 16.195 -2.134) 16.335 5.358 ( 0.000 -0.792 -2.219) 2.356 5.366 ( 0.000 -0.310 -0.258) 0.403 5.396 ( 0.000 -0.232 0.050) 0.237 5.561 ( 0.000 -6.999 8.005) 10.634 6.037 ( 0.000 -15.327 -3.572) 15.738 ======================= Grid point 106 (42/72) ======================= q-point: ( 0.17 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.276 ( -2.434 8.057 -0.773) 8.452 1.341 ( -0.130 5.045 4.031) 6.458 1.446 ( 0.266 -1.219 -1.261) 1.774 1.468 ( 0.269 2.800 -2.565) 3.806 1.575 ( 1.603 0.055 0.893) 1.836 1.664 ( 0.933 6.597 -2.205) 7.018 1.705 ( 1.401 -1.337 -5.407) 5.743 1.814 ( -4.161 1.003 5.688) 7.118 1.912 ( -1.906 0.175 3.548) 4.031 1.942 ( -4.972 0.564 1.508) 5.226 2.002 ( -1.946 -3.905 0.064) 4.363 2.021 ( -2.285 -2.199 2.681) 4.153 2.432 ( 2.951 6.069 -3.517) 7.610 2.618 ( 1.047 3.382 -0.880) 3.648 2.792 ( -0.909 -5.347 -3.031) 6.213 2.885 ( -1.653 -5.784 -3.420) 6.920 3.169 ( -5.704 5.578 -4.451) 9.136 3.225 ( -4.839 8.198 0.764) 9.550 3.367 ( -6.010 -0.791 -0.978) 6.140 3.384 ( -1.261 8.974 5.058) 10.378 3.771 ( -0.597 -7.095 -13.042) 14.858 3.925 ( 6.550 -3.323 0.559) 7.365 4.115 ( -3.097 8.033 -0.313) 8.615 4.166 ( 1.135 2.698 -3.733) 4.743 4.301 ( 4.593 0.787 1.035) 4.774 4.345 ( 1.166 1.138 1.896) 2.500 4.378 ( 1.946 2.898 5.486) 6.502 4.579 ( 2.882 -3.294 3.197) 5.420 5.057 ( 0.895 -1.132 3.586) 3.866 5.112 ( 5.675 -3.065 -1.236) 6.567 5.251 ( -1.224 16.062 -1.646) 16.193 5.362 ( 0.505 -0.134 -1.175) 1.286 5.388 ( 0.835 0.151 -0.880) 1.223 5.405 ( 1.987 -1.671 -0.529) 2.649 5.547 ( -0.940 -7.527 7.222) 10.474 5.996 ( -3.973 -15.017 -3.523) 15.929 ======================= Grid point 107 (43/72) ======================= q-point: ( 0.33 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 152 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.240 ( -0.690 6.090 1.719) 6.366 1.317 ( -2.334 5.163 5.144) 7.653 1.425 ( -0.842 -2.445 -2.248) 3.426 1.480 ( -1.020 1.090 -2.265) 2.713 1.617 ( 2.397 1.391 1.976) 3.404 1.660 ( -0.276 5.393 0.232) 5.405 1.731 ( -1.202 0.338 0.943) 1.565 1.760 ( 1.086 2.754 -2.359) 3.785 1.815 ( -4.373 -1.645 0.126) 4.673 1.901 ( -0.682 -1.884 2.722) 3.380 1.940 ( -3.966 -3.805 1.253) 5.637 1.962 ( -3.095 -3.004 1.832) 4.686 2.507 ( 4.185 7.718 -5.990) 10.629 2.621 ( -0.631 4.838 0.820) 4.947 2.771 ( -0.550 -2.273 -1.819) 2.963 2.859 ( -2.451 -5.649 -0.821) 6.212 3.082 ( -3.229 7.862 -7.635) 11.425 3.136 ( -2.124 -1.298 -2.486) 3.518 3.208 ( -4.722 -0.160 -1.798) 5.056 3.383 ( -2.167 5.571 -1.735) 6.224 3.778 ( 2.304 1.920 -6.749) 7.385 4.007 ( -4.848 11.618 0.633) 12.605 4.057 ( 3.747 -1.149 1.413) 4.166 4.174 ( -0.694 2.998 -4.022) 5.064 4.373 ( 1.918 0.993 3.249) 3.902 4.393 ( 1.953 2.702 2.520) 4.180 4.458 ( 6.518 -4.008 3.938) 8.605 4.618 ( 0.351 -2.986 3.396) 4.535 5.084 ( 1.921 1.623 3.599) 4.391 5.201 ( -1.850 11.305 -0.746) 11.480 5.239 ( 4.110 -0.210 -0.669) 4.169 5.361 ( -1.105 0.159 -1.029) 1.519 5.404 ( 1.378 0.132 0.557) 1.492 5.453 ( 0.622 -4.022 1.419) 4.310 5.570 ( 4.981 -8.533 1.442) 9.985 5.882 ( -7.033 -13.983 -3.245) 15.985 ======================= Grid point 108 (44/72) ======================= q-point: (-0.50 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.259 ( -2.510 5.237 4.177) 7.154 1.259 ( 2.510 5.237 4.177) 7.154 1.436 ( -1.990 -2.187 -1.367) 3.258 1.436 ( 1.990 -2.187 -1.367) 3.258 1.665 ( -1.420 4.204 1.339) 4.635 1.665 ( 1.420 4.204 1.339) 4.635 1.716 ( -2.419 1.733 -0.500) 3.018 1.716 ( 2.419 1.733 -0.500) 3.018 1.851 ( -4.455 -3.182 0.019) 5.475 1.851 ( 4.455 -3.182 0.019) 5.475 1.910 ( -1.665 -2.780 1.959) 3.786 1.910 ( 1.665 -2.780 1.959) 3.786 2.586 ( -3.057 7.159 -4.049) 8.775 2.586 ( 3.057 7.159 -4.049) 8.775 2.792 ( -2.807 -1.562 -0.660) 3.280 2.792 ( 2.807 -1.562 -0.660) 3.280 3.062 ( -2.471 3.109 -1.625) 4.292 3.062 ( 2.471 3.109 -1.625) 4.292 3.280 ( -6.886 -2.615 -8.475) 11.229 3.280 ( 6.886 -2.615 -8.475) 11.229 3.875 ( -6.527 10.984 0.842) 12.804 3.875 ( 6.527 10.984 0.842) 12.804 4.136 ( -3.000 0.866 -2.035) 3.727 4.136 ( 3.000 0.866 -2.035) 3.727 4.402 ( -0.694 1.633 3.284) 3.732 4.402 ( 0.694 1.633 3.284) 3.732 4.578 ( -4.314 -3.863 3.580) 6.808 4.578 ( 4.314 -3.863 3.580) 6.808 5.138 ( -3.256 7.623 1.817) 8.486 5.138 ( 3.256 7.623 1.817) 8.486 5.318 ( -3.019 -0.693 -0.871) 3.217 5.318 ( 3.019 -0.693 -0.871) 3.217 5.436 ( -1.543 -1.928 1.886) 3.107 5.436 ( 1.543 -1.928 1.886) 3.107 5.721 ( -8.408 -11.774 -2.358) 14.658 5.721 ( 8.408 -11.774 -2.358) 14.658 ======================= Grid point 112 (45/72) ======================= q-point: ( 0.00 -0.50 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.402 ( 0.000 -0.103 -0.460) 0.472 1.402 ( 0.000 0.103 -0.460) 0.472 1.457 ( 0.000 -2.506 1.057) 2.720 1.457 ( 0.000 2.506 1.057) 2.720 1.605 ( 0.000 -4.371 -2.220) 4.903 1.605 ( 0.000 4.371 -2.220) 4.903 1.799 ( 0.000 -5.960 -1.857) 6.242 1.799 ( 0.000 5.960 -1.857) 6.242 1.947 ( 0.000 -1.081 1.581) 1.915 1.947 ( 0.000 1.081 1.581) 1.915 2.034 ( 0.000 -0.554 5.087) 5.117 2.034 ( 0.000 0.554 5.087) 5.117 2.550 ( 0.000 -7.739 -6.186) 9.907 2.550 ( 0.000 7.739 -6.186) 9.907 2.801 ( 0.000 -6.137 1.129) 6.240 2.801 ( 0.000 6.137 1.129) 6.240 3.329 ( 0.000 -6.092 -2.444) 6.564 3.329 ( 0.000 6.092 -2.444) 6.564 3.549 ( 0.000 -13.396 -9.238) 16.273 3.549 ( 0.000 13.396 -9.238) 16.273 3.645 ( 0.000 -13.088 6.903) 14.797 3.645 ( 0.000 13.088 6.903) 14.797 4.167 ( 0.000 -0.666 -3.305) 3.371 4.167 ( 0.000 0.666 -3.305) 3.371 4.307 ( 0.000 -2.485 -1.010) 2.683 4.307 ( 0.000 2.485 -1.010) 2.683 4.498 ( 0.000 -2.843 5.170) 5.900 4.498 ( 0.000 2.843 5.170) 5.900 5.016 ( 0.000 -1.710 3.534) 3.926 5.016 ( 0.000 1.710 3.534) 3.926 5.344 ( 0.000 -0.200 -1.482) 1.495 5.344 ( 0.000 0.200 -1.482) 1.495 5.411 ( 0.000 -1.574 1.402) 2.108 5.411 ( 0.000 1.574 1.402) 2.108 5.699 ( 0.000 -17.477 -2.169) 17.611 5.699 ( 0.000 17.477 -2.169) 17.611 ======================= Grid point 114 (46/72) ======================= q-point: ( 0.17 -0.50 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.378 ( -1.935 -2.416 -0.728) 3.180 1.378 ( -1.935 2.416 -0.728) 3.180 1.458 ( -0.117 -3.610 1.723) 4.001 1.458 ( -0.117 3.610 1.723) 4.001 1.632 ( 2.290 -4.533 -2.072) 5.485 1.632 ( 2.290 4.533 -2.072) 5.485 1.790 ( -1.266 -4.140 -0.748) 4.393 1.790 ( -1.266 4.140 -0.748) 4.393 1.925 ( -2.075 -2.387 0.843) 3.273 1.925 ( -2.075 2.387 0.843) 3.273 1.975 ( -4.785 -2.033 3.873) 6.483 1.975 ( -4.785 2.033 3.873) 6.483 2.595 ( 4.174 -8.229 -6.506) 11.291 2.595 ( 4.174 8.229 -6.506) 11.291 2.758 ( -3.091 -5.385 1.584) 6.407 2.758 ( -3.091 5.385 1.584) 6.407 3.251 ( -6.453 -4.786 -2.031) 8.287 3.251 ( -6.453 4.786 -2.031) 8.287 3.462 ( -6.252 -8.754 -7.778) 13.275 3.462 ( -6.252 8.754 -7.778) 13.275 3.759 ( 8.045 -9.658 4.134) 13.232 3.759 ( 8.045 9.658 4.134) 13.232 4.189 ( 1.273 -0.913 -3.623) 3.948 4.189 ( 1.273 0.913 -3.623) 3.948 4.327 ( 1.901 -1.759 0.564) 2.651 4.327 ( 1.901 1.759 0.564) 2.651 4.507 ( 0.719 -5.681 6.074) 8.348 4.507 ( 0.719 5.681 6.074) 8.348 5.053 ( 3.652 -2.015 2.248) 4.738 5.053 ( 3.652 2.015 2.248) 4.738 5.360 ( 1.315 -0.936 -1.585) 2.262 5.360 ( 1.315 0.936 -1.585) 2.262 5.414 ( 0.267 -2.293 1.583) 2.799 5.414 ( 0.267 2.293 1.583) 2.799 5.663 ( -3.441 -17.384 -2.201) 17.857 5.663 ( -3.441 17.384 -2.201) 17.857 ======================= Grid point 116 (47/72) ======================= q-point: ( 0.33 -0.50 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.345 ( -0.773 -4.147 0.139) 4.221 1.345 ( -0.773 4.147 0.139) 4.221 1.432 ( -2.880 -4.490 2.226) 5.780 1.432 ( -2.880 4.490 2.226) 5.780 1.685 ( 2.695 -3.637 -1.484) 4.763 1.685 ( 2.695 3.637 -1.484) 4.763 1.748 ( -1.882 -1.951 0.273) 2.725 1.748 ( -1.882 1.951 0.273) 2.725 1.872 ( -2.667 -3.940 -0.670) 4.805 1.872 ( -2.667 3.940 -0.670) 4.805 1.887 ( -3.481 -2.320 3.129) 5.224 1.887 ( -3.481 2.320 3.129) 5.224 2.685 ( 3.055 -7.843 -5.810) 10.227 2.685 ( 3.055 7.843 -5.810) 10.227 2.723 ( 0.369 -5.606 0.080) 5.619 2.723 ( 0.369 5.606 0.080) 5.619 3.132 ( -3.419 -1.068 -2.241) 4.226 3.132 ( -3.419 1.068 -2.241) 4.226 3.317 ( -7.848 -8.603 -8.773) 14.580 3.317 ( -7.848 8.603 -8.773) 14.580 3.926 ( 7.985 -9.429 3.115) 12.742 3.926 ( 7.985 9.429 3.115) 12.742 4.174 ( -3.121 -3.566 -2.561) 5.387 4.174 ( -3.121 3.566 -2.561) 5.387 4.392 ( 4.245 -1.731 3.528) 5.784 4.392 ( 4.245 1.731 3.528) 5.784 4.511 ( -0.693 -7.176 6.460) 9.680 4.511 ( -0.693 7.176 6.460) 9.680 5.157 ( 6.228 -4.800 0.005) 7.863 5.157 ( 6.228 4.800 0.005) 7.863 5.366 ( -1.680 -0.315 -1.100) 2.033 5.366 ( -1.680 0.315 -1.100) 2.033 5.435 ( 2.168 -3.377 0.853) 4.102 5.435 ( 2.168 3.377 0.853) 4.102 5.574 ( -4.724 -15.650 -1.865) 16.454 5.574 ( -4.724 15.650 -1.865) 16.454 ======================= Grid point 118 (48/72) ======================= q-point: (-0.50 -0.50 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.364 ( -2.622 -4.728 1.583) 5.634 1.364 ( 2.471 -4.708 1.583) 5.547 1.364 ( -2.471 4.708 1.583) 5.547 1.364 ( 2.622 4.728 1.583) 5.634 1.728 ( -1.039 -2.060 -0.516) 2.364 1.728 ( 0.920 -2.046 -0.516) 2.302 1.728 ( -0.920 2.046 -0.516) 2.302 1.728 ( 1.039 2.060 -0.516) 2.364 1.841 ( -0.339 -3.102 1.136) 3.321 1.841 ( 0.310 -3.101 1.136) 3.317 1.841 ( -0.310 3.101 1.136) 3.317 1.841 ( 0.339 3.102 1.136) 3.321 2.723 ( -0.957 -5.403 -2.546) 6.049 2.723 ( 0.693 -5.393 -2.546) 6.004 2.723 ( -0.693 5.393 -2.546) 6.004 2.723 ( 0.957 5.403 -2.546) 6.049 3.165 ( -5.812 -6.613 -6.409) 10.890 3.165 ( 4.540 -6.359 -6.409) 10.106 3.165 ( -4.540 6.359 -6.409) 10.106 3.165 ( 5.812 6.613 -6.409) 10.890 4.074 ( -6.376 -7.067 0.608) 9.537 4.074 ( 6.375 -7.066 0.608) 9.537 4.074 ( -6.375 7.066 0.608) 9.537 4.074 ( 6.376 7.067 0.608) 9.537 4.472 ( -3.137 -5.349 5.354) 8.193 4.472 ( 3.108 -5.345 5.354) 8.179 4.472 ( -3.108 5.345 5.354) 8.179 4.472 ( 3.137 5.349 5.354) 8.193 5.286 ( -5.750 -3.914 -0.971) 7.023 5.286 ( 3.847 -3.280 -0.971) 5.147 5.286 ( -3.847 3.280 -0.971) 5.147 5.286 ( 5.750 3.914 -0.971) 7.023 5.492 ( -3.294 -8.916 -0.535) 9.520 5.492 ( 3.276 -8.914 -0.535) 9.512 5.492 ( -3.276 8.914 -0.535) 9.512 5.492 ( 3.294 8.916 -0.535) 9.520 ======================= Grid point 154 (49/72) ======================= q-point: ( 0.00 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.769 ( 0.000 0.000 16.496) 16.496 0.822 ( 0.000 0.000 18.864) 18.864 1.087 ( 0.000 0.000 -13.347) 13.347 1.195 ( 0.000 0.000 -15.639) 15.639 1.352 ( 0.000 0.000 19.905) 19.905 1.535 ( 0.000 0.000 -0.144) 0.144 1.734 ( 0.000 0.000 0.652) 0.652 1.744 ( 0.000 0.000 -0.343) 0.343 1.890 ( 0.000 0.000 2.208) 2.208 1.964 ( 0.000 0.000 -2.163) 2.163 2.037 ( 0.000 0.000 4.401) 4.401 2.188 ( 0.000 0.000 -9.511) 9.511 2.296 ( 0.000 0.000 2.626) 2.626 2.356 ( 0.000 0.000 -2.879) 2.879 2.724 ( 0.000 0.000 2.086) 2.086 2.760 ( 0.000 0.000 -1.242) 1.242 2.801 ( 0.000 0.000 3.340) 3.340 2.874 ( 0.000 0.000 -3.735) 3.735 3.043 ( 0.000 0.000 14.815) 14.815 3.313 ( 0.000 0.000 -14.188) 14.188 3.371 ( 0.000 0.000 7.484) 7.484 3.625 ( 0.000 0.000 -9.894) 9.894 3.885 ( 0.000 0.000 3.845) 3.845 4.009 ( 0.000 0.000 -10.000) 10.000 4.325 ( 0.000 0.000 1.640) 1.640 4.337 ( 0.000 0.000 0.050) 0.050 4.729 ( 0.000 0.000 8.618) 8.618 4.869 ( 0.000 0.000 0.323) 0.323 4.878 ( 0.000 0.000 -0.488) 0.488 4.897 ( 0.000 0.000 -5.677) 5.677 4.985 ( 0.000 0.000 0.818) 0.818 5.002 ( 0.000 0.000 -0.673) 0.673 5.484 ( 0.000 0.000 -0.254) 0.254 5.491 ( 0.000 0.000 -1.870) 1.870 6.547 ( 0.000 0.000 14.466) 14.466 6.804 ( 0.000 0.000 -9.782) 9.782 ======================= Grid point 155 (50/72) ======================= q-point: ( 0.17 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.850 ( 4.935 0.000 15.870) 16.619 0.858 ( 8.067 0.000 13.910) 16.080 1.133 ( 4.307 0.000 -11.757) 12.521 1.182 ( 0.319 0.000 -14.812) 14.815 1.467 ( 8.772 0.000 14.193) 16.685 1.556 ( 1.029 0.000 2.301) 2.520 1.703 ( -2.797 0.000 0.996) 2.969 1.729 ( -1.857 0.000 -1.301) 2.267 1.885 ( -0.274 0.000 3.410) 3.421 1.962 ( -0.314 0.000 -1.511) 1.543 2.002 ( -3.114 0.000 5.933) 6.701 2.186 ( -0.594 0.000 -10.423) 10.440 2.252 ( -3.507 0.000 3.149) 4.714 2.316 ( -3.526 0.000 -2.716) 4.451 2.749 ( -5.577 0.000 3.512) 6.590 2.754 ( 2.507 0.000 1.603) 2.976 2.784 ( 1.938 0.000 -1.112) 2.234 2.805 ( -4.357 0.000 -0.343) 4.370 2.988 ( -5.000 0.000 11.958) 12.961 3.283 ( -3.481 0.000 -12.539) 13.013 3.326 ( -3.003 0.000 6.538) 7.194 3.573 ( -3.745 0.000 -8.058) 8.886 3.779 ( -8.097 0.000 5.812) 9.967 3.993 ( -4.128 0.000 -15.677) 16.212 4.324 ( 1.597 0.000 2.270) 2.775 4.356 ( 2.478 0.000 -0.619) 2.554 4.836 ( 7.532 0.000 3.950) 8.505 4.876 ( 0.610 0.000 0.355) 0.706 4.885 ( 0.629 0.000 -0.481) 0.792 4.967 ( 4.417 0.000 -6.511) 7.868 4.979 ( -0.562 0.000 0.768) 0.951 4.995 ( -0.639 0.000 -0.654) 0.914 5.556 ( 8.606 0.000 3.837) 9.423 5.635 ( 11.687 0.000 -3.032) 12.074 6.484 ( -5.984 0.000 13.684) 14.935 6.708 ( -8.583 0.000 -7.018) 11.087 ======================= Grid point 156 (51/72) ======================= q-point: ( 0.33 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.056 ( 14.262 0.000 9.710) 17.254 1.058 ( 10.639 0.000 8.919) 13.883 1.234 ( 4.474 0.000 -7.018) 8.323 1.270 ( 8.793 0.000 -10.305) 13.546 1.531 ( -4.461 0.000 6.122) 7.575 1.603 ( 2.137 0.000 0.272) 2.154 1.626 ( -4.271 0.000 0.514) 4.302 1.665 ( -4.168 0.000 -2.682) 4.956 1.886 ( 0.683 0.000 7.329) 7.361 1.932 ( -2.305 0.000 5.099) 5.596 1.950 ( -1.097 0.000 0.902) 1.420 2.134 ( -5.400 0.000 -9.872) 11.252 2.190 ( -1.967 0.000 2.866) 3.476 2.237 ( -3.677 0.000 -1.498) 3.971 2.640 ( -3.608 0.000 5.921) 6.934 2.713 ( -5.030 0.000 -0.843) 5.100 2.805 ( 2.104 0.000 0.713) 2.221 2.820 ( 1.349 0.000 -0.702) 1.520 2.897 ( -1.520 0.000 12.848) 12.937 3.151 ( -8.667 0.000 9.099) 12.566 3.316 ( 2.123 0.000 -7.084) 7.396 3.499 ( -4.482 0.000 -5.457) 7.062 3.652 ( -1.927 0.000 -1.799) 2.636 3.856 ( -7.986 0.000 -19.224) 20.817 4.385 ( 3.207 0.000 2.092) 3.829 4.411 ( 2.143 0.000 -0.162) 2.149 4.892 ( 0.936 0.000 0.398) 1.017 4.901 ( 0.800 0.000 -0.373) 0.883 4.956 ( 4.051 0.000 -1.896) 4.472 4.965 ( -0.700 0.000 0.542) 0.885 4.978 ( -0.997 0.000 -0.564) 1.145 5.020 ( 0.832 0.000 -6.765) 6.816 5.795 ( 13.511 0.000 7.798) 15.600 5.914 ( 14.483 0.000 -2.895) 14.769 6.320 ( -9.544 0.000 11.640) 15.053 6.495 ( -11.842 0.000 -4.212) 12.569 ======================= Grid point 157 (52/72) ======================= q-point: (-0.50 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.239 ( -5.422 0.000 2.293) 5.887 1.239 ( 5.422 0.000 2.293) 5.887 1.352 ( -12.913 0.000 8.145) 15.267 1.352 ( 12.913 0.000 8.145) 15.267 1.495 ( -10.939 0.000 -5.668) 12.320 1.495 ( 10.939 0.000 -5.668) 12.320 1.589 ( -1.905 0.000 -2.752) 3.347 1.589 ( 1.905 0.000 -2.752) 3.347 1.920 ( -0.444 0.000 2.105) 2.151 1.920 ( 0.444 0.000 2.105) 2.151 1.982 ( -7.333 0.000 -0.517) 7.352 1.982 ( 7.333 0.000 -0.517) 7.352 2.184 ( -1.306 0.000 0.819) 1.542 2.184 ( 1.306 0.000 0.819) 1.542 2.627 ( -2.377 0.000 1.178) 2.653 2.627 ( 2.377 0.000 1.178) 2.653 2.831 ( -0.387 0.000 -0.082) 0.396 2.831 ( 0.387 0.000 -0.082) 0.396 2.971 ( -7.787 0.000 16.261) 18.030 2.971 ( 7.787 0.000 16.261) 18.030 3.394 ( -4.994 0.000 -4.576) 6.773 3.394 ( 4.994 0.000 -4.576) 6.773 3.707 ( -5.978 0.000 -15.541) 16.651 3.707 ( 5.978 0.000 -15.541) 16.651 4.427 ( -0.691 0.000 1.045) 1.253 4.427 ( 0.691 0.000 1.045) 1.253 4.907 ( -0.341 0.000 0.161) 0.377 4.907 ( 0.341 0.000 0.161) 0.377 4.960 ( -0.432 0.000 -0.155) 0.459 4.960 ( 0.432 0.000 -0.155) 0.459 5.011 ( -1.563 0.000 -5.081) 5.316 5.011 ( 1.563 0.000 -5.081) 5.316 6.052 ( -9.552 0.000 8.840) 13.015 6.052 ( 9.552 0.000 8.840) 13.015 6.247 ( -10.793 0.000 -2.166) 11.009 6.247 ( 10.793 0.000 -2.166) 11.009 ======================= Grid point 161 (53/72) ======================= q-point: ( 0.00 0.10 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.837 ( 0.000 5.916 15.155) 16.269 0.884 ( 0.000 5.906 15.525) 16.610 1.128 ( 0.000 3.891 -11.633) 12.266 1.208 ( 0.000 1.616 -13.844) 13.938 1.423 ( 0.000 6.005 12.679) 14.029 1.526 ( 0.000 -0.926 0.296) 0.972 1.756 ( 0.000 1.882 1.894) 2.670 1.777 ( 0.000 3.096 1.655) 3.511 1.865 ( 0.000 -1.904 1.016) 2.158 1.923 ( 0.000 -3.054 -0.773) 3.150 2.042 ( 0.000 0.759 4.172) 4.241 2.161 ( 0.000 -1.058 -5.946) 6.039 2.389 ( 0.000 5.852 -1.715) 6.098 2.403 ( 0.000 3.361 -2.904) 4.441 2.805 ( 0.000 4.301 2.643) 5.048 2.808 ( 0.000 6.097 3.160) 6.867 2.935 ( 0.000 5.357 2.254) 5.812 2.981 ( 0.000 16.499 -1.791) 16.596 3.039 ( 0.000 -0.210 10.280) 10.282 3.284 ( 0.000 -2.402 -15.271) 15.458 3.340 ( 0.000 -0.114 7.683) 7.684 3.598 ( 0.000 -2.052 -10.441) 10.641 3.870 ( 0.000 -1.411 4.471) 4.689 3.999 ( 0.000 -0.855 -9.814) 9.851 4.311 ( 0.000 -1.041 1.767) 2.051 4.330 ( 0.000 -0.514 -0.213) 0.557 4.648 ( 0.000 -5.683 9.749) 11.284 4.830 ( 0.000 -4.867 -6.115) 7.815 4.932 ( 0.000 4.195 2.616) 4.944 5.003 ( 0.000 6.472 -3.832) 7.521 5.006 ( 0.000 1.471 0.865) 1.707 5.032 ( 0.000 4.467 -2.186) 4.973 5.465 ( 0.000 -2.304 -1.233) 2.613 5.468 ( 0.000 -1.488 -0.556) 1.589 6.469 ( 0.000 -7.328 13.600) 15.449 6.699 ( 0.000 -9.370 -7.765) 12.169 ======================= Grid point 162 (54/72) ======================= q-point: ( 0.17 0.10 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.909 ( 5.741 5.733 13.003) 15.326 0.929 ( 6.576 5.930 13.481) 16.129 1.176 ( 4.302 3.832 -10.887) 12.317 1.204 ( 0.708 2.342 -12.310) 12.551 1.494 ( 5.102 2.241 7.580) 9.408 1.530 ( -0.018 -1.997 1.966) 2.803 1.736 ( -2.031 2.185 2.314) 3.776 1.775 ( -0.372 4.003 0.608) 4.066 1.866 ( 0.148 -1.528 2.651) 3.064 1.926 ( 0.201 -2.477 -0.178) 2.492 2.009 ( -3.104 0.728 5.395) 6.267 2.145 ( -1.915 -1.580 -6.092) 6.579 2.366 ( -1.889 7.608 -0.838) 7.883 2.394 ( -0.675 5.700 -2.719) 6.352 2.752 ( -4.373 3.208 3.960) 6.715 2.826 ( -2.850 3.180 -1.017) 4.389 2.851 ( -2.920 5.635 6.000) 8.734 2.925 ( -4.961 5.401 0.990) 7.400 3.029 ( -0.746 9.967 5.916) 11.615 3.270 ( -2.714 -1.187 -6.129) 6.807 3.317 ( -0.682 1.280 -1.373) 1.997 3.534 ( -4.582 -3.178 -8.162) 9.885 3.762 ( -8.478 -1.329 6.582) 10.815 3.977 ( -4.253 -1.338 -14.708) 15.369 4.318 ( 2.020 -0.443 2.023) 2.893 4.348 ( 2.479 -0.650 -0.595) 2.631 4.722 ( 4.792 -6.421 5.967) 9.990 4.848 ( 0.785 -5.997 -4.762) 7.698 4.934 ( 0.278 3.932 2.315) 4.572 4.985 ( -0.567 3.917 -1.280) 4.159 5.052 ( 2.921 6.246 -1.303) 7.018 5.087 ( 3.727 5.099 -3.429) 7.187 5.527 ( 7.710 -2.693 3.361) 8.831 5.598 ( 10.886 -3.398 -2.781) 11.738 6.411 ( -5.515 -6.863 12.913) 15.629 6.618 ( -7.385 -8.164 -6.153) 12.612 ======================= Grid point 163 (55/72) ======================= q-point: ( 0.33 0.10 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.091 ( 11.605 3.970 8.339) 14.832 1.117 ( 10.485 4.526 9.332) 14.748 1.265 ( 4.979 1.161 -6.753) 8.470 1.297 ( 7.564 3.916 -7.598) 11.414 1.497 ( -3.393 -2.148 5.316) 6.662 1.572 ( 1.852 -1.195 -2.168) 3.091 1.671 ( -4.549 2.836 2.450) 5.894 1.735 ( -4.799 3.729 -2.896) 6.733 1.872 ( 0.651 -0.596 6.329) 6.390 1.921 ( -0.843 -0.535 1.929) 2.172 1.946 ( -1.650 -0.076 3.153) 3.559 2.067 ( -5.868 -2.503 -5.853) 8.658 2.332 ( -0.849 10.292 1.775) 10.479 2.385 ( -0.592 11.031 -2.854) 11.410 2.632 ( -6.181 0.610 3.242) 7.006 2.695 ( -7.068 0.328 -1.900) 7.326 2.817 ( 0.732 -0.480 10.155) 10.193 2.911 ( 1.705 5.762 2.632) 6.560 3.015 ( -0.550 11.303 3.323) 11.794 3.155 ( -7.954 0.903 3.841) 8.879 3.324 ( 1.428 1.648 -3.532) 4.151 3.465 ( -3.514 -1.901 -5.514) 6.809 3.628 ( -1.828 -1.930 -1.587) 3.096 3.843 ( -7.770 -1.034 -18.348) 19.952 4.382 ( 3.160 -0.223 1.819) 3.653 4.404 ( 2.231 -0.586 -0.061) 2.307 4.795 ( 2.470 -6.871 1.412) 7.437 4.850 ( -0.471 -6.850 -3.002) 7.493 4.943 ( 0.621 4.197 1.660) 4.556 4.973 ( -0.670 4.250 -0.481) 4.329 5.103 ( 1.938 6.542 -2.150) 7.153 5.134 ( 0.846 5.953 -4.500) 7.510 5.750 ( 12.854 -4.338 7.385) 15.446 5.865 ( 13.877 -4.735 -2.900) 14.947 6.260 ( -8.874 -5.804 10.993) 15.274 6.427 ( -10.937 -6.330 -4.282) 13.343 ======================= Grid point 164 (56/72) ======================= q-point: (-0.50 0.10 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.261 ( -2.997 1.948 1.505) 3.878 1.261 ( 2.997 1.948 1.505) 3.878 1.370 ( -8.833 0.955 8.975) 12.628 1.370 ( 8.833 0.955 8.975) 12.628 1.509 ( -11.271 2.055 -2.506) 11.728 1.509 ( 11.271 2.055 -2.506) 11.728 1.617 ( -3.839 1.858 -4.552) 6.237 1.617 ( 3.839 1.858 -4.552) 6.237 1.915 ( -1.143 -0.162 1.893) 2.217 1.915 ( 1.143 -0.162 1.893) 2.217 1.943 ( -3.667 -1.953 -1.086) 4.295 1.943 ( 3.667 -1.953 -1.086) 4.295 2.348 ( -2.324 13.338 1.367) 13.608 2.348 ( 2.324 13.338 1.367) 13.608 2.588 ( -2.471 -1.995 -1.268) 3.420 2.588 ( 2.471 -1.995 -1.268) 3.420 2.898 ( -4.557 2.041 9.398) 10.642 2.898 ( 4.557 2.041 9.398) 10.642 3.022 ( -2.742 6.679 4.785) 8.662 3.022 ( 2.742 6.679 4.785) 8.662 3.378 ( -3.870 -0.184 -1.452) 4.138 3.378 ( 3.870 -0.184 -1.452) 4.138 3.693 ( -6.365 -1.004 -15.827) 17.089 3.693 ( 6.365 -1.004 -15.827) 17.089 4.422 ( -0.571 -0.416 0.996) 1.221 4.422 ( 0.571 -0.416 0.996) 1.221 4.832 ( -1.316 -6.978 -1.144) 7.193 4.832 ( 1.316 -6.978 -1.144) 7.193 4.958 ( -0.784 4.359 0.648) 4.476 4.958 ( 0.784 4.359 0.648) 4.476 5.132 ( -0.864 6.253 -3.654) 7.294 5.132 ( 0.864 6.253 -3.654) 7.294 5.993 ( -8.716 -5.647 8.192) 13.227 5.993 ( 8.716 -5.647 8.192) 13.227 6.196 ( -9.899 -4.849 -2.133) 11.227 6.196 ( 9.899 -4.849 -2.133) 11.227 ======================= Grid point 168 (57/72) ======================= q-point: ( 0.00 0.20 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 104 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.982 ( 0.000 8.174 11.948) 14.476 1.044 ( 0.000 9.453 9.022) 13.067 1.231 ( 0.000 6.042 -8.695) 10.588 1.269 ( 0.000 4.329 -9.782) 10.697 1.500 ( 0.000 -1.546 1.303) 2.021 1.519 ( 0.000 2.137 0.236) 2.150 1.774 ( 0.000 -1.299 2.099) 2.468 1.836 ( 0.000 -0.659 -2.120) 2.220 1.876 ( 0.000 6.618 3.985) 7.725 1.898 ( 0.000 1.843 2.445) 3.062 2.069 ( 0.000 1.562 4.495) 4.758 2.149 ( 0.000 -0.519 -2.457) 2.511 2.446 ( 0.000 0.340 -1.839) 1.870 2.467 ( 0.000 1.656 -3.563) 3.929 2.901 ( 0.000 0.915 6.171) 6.238 2.905 ( 0.000 3.253 3.004) 4.428 2.970 ( 0.000 1.292 10.592) 10.670 3.091 ( 0.000 5.220 6.073) 8.008 3.269 ( 0.000 3.000 -16.897) 17.161 3.333 ( 0.000 13.278 -11.603) 17.633 3.480 ( 0.000 11.300 4.229) 12.065 3.586 ( 0.000 3.006 -5.478) 6.249 3.849 ( 0.000 0.940 6.066) 6.138 3.988 ( 0.000 0.615 -8.540) 8.562 4.292 ( 0.000 -0.769 2.002) 2.145 4.325 ( 0.000 0.189 -0.877) 0.897 4.526 ( 0.000 -6.018 8.834) 10.689 4.704 ( 0.000 -7.111 -6.682) 9.758 4.990 ( 0.000 0.365 3.197) 3.218 5.049 ( 0.000 0.783 -2.284) 2.414 5.058 ( 0.000 4.182 3.870) 5.698 5.173 ( 0.000 5.833 -6.888) 9.026 5.415 ( 0.000 -2.233 0.017) 2.233 5.433 ( 0.000 -1.693 -1.029) 1.981 6.273 ( 0.000 -11.648 12.162) 16.840 6.473 ( 0.000 -12.412 -6.449) 13.988 ======================= Grid point 169 (58/72) ======================= q-point: ( 0.17 0.20 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.048 ( 6.205 7.000 11.465) 14.797 1.079 ( 3.875 9.232 8.174) 12.925 1.266 ( 0.635 4.730 -8.626) 9.858 1.282 ( 4.053 5.367 -7.908) 10.381 1.487 ( -1.051 -2.067 1.964) 3.039 1.529 ( 0.933 0.768 -1.486) 1.915 1.757 ( -1.506 -0.517 2.739) 3.168 1.825 ( -1.216 -0.993 -2.418) 2.883 1.883 ( 0.478 4.947 4.532) 6.726 1.914 ( 1.297 1.994 1.272) 2.698 2.027 ( -3.808 0.741 5.064) 6.379 2.125 ( -2.423 -0.750 -3.950) 4.694 2.464 ( 1.205 0.389 0.516) 1.367 2.490 ( 1.987 3.660 -2.136) 4.680 2.834 ( -4.490 2.717 1.773) 5.540 2.881 ( -5.773 -1.284 0.532) 5.938 2.920 ( -2.085 5.384 9.282) 10.931 3.013 ( -5.565 7.027 5.960) 10.765 3.268 ( -2.118 2.407 -6.713) 7.439 3.342 ( -1.301 12.288 -8.489) 14.992 3.436 ( -2.891 8.018 -1.610) 8.674 3.495 ( -3.901 2.410 -5.970) 7.528 3.766 ( -7.006 4.028 7.523) 11.041 3.962 ( -3.818 1.052 -11.492) 12.155 4.311 ( 2.645 -0.158 1.699) 3.148 4.338 ( 2.236 -0.153 -0.515) 2.300 4.599 ( 4.664 -5.623 5.637) 9.227 4.715 ( 0.581 -6.651 -4.518) 8.061 5.013 ( 1.454 2.491 3.900) 4.851 5.054 ( 1.176 3.358 1.568) 3.888 5.140 ( 4.784 2.378 -1.430) 5.531 5.197 ( 2.302 4.917 -5.945) 8.051 5.461 ( 5.209 -3.375 2.179) 6.578 5.513 ( 8.107 -4.518 -2.159) 9.529 6.225 ( -4.537 -11.111 11.593) 16.687 6.413 ( -5.592 -11.550 -5.894) 14.121 ======================= Grid point 170 (59/72) ======================= q-point: ( 0.33 0.20 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 152 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.203 ( 7.339 5.306 6.796) 11.323 1.210 ( 8.812 5.533 8.781) 13.615 1.293 ( 2.365 1.814 -3.197) 4.370 1.389 ( 6.029 4.762 -5.496) 9.446 1.458 ( -1.981 -1.725 4.148) 4.910 1.564 ( 2.824 0.267 -5.643) 6.316 1.712 ( -3.243 1.163 3.356) 4.810 1.772 ( -4.984 0.359 -1.190) 5.136 1.881 ( -0.771 0.765 3.346) 3.517 1.932 ( -0.208 1.749 0.329) 1.792 1.949 ( -1.963 0.475 3.326) 3.891 2.038 ( -6.315 -0.859 -5.180) 8.212 2.470 ( 0.216 0.739 3.908) 3.983 2.545 ( 2.392 2.464 -1.998) 3.973 2.713 ( -7.189 6.405 1.419) 9.733 2.755 ( -4.847 4.885 -3.027) 7.518 2.873 ( -0.777 8.587 9.111) 12.544 2.972 ( 1.171 1.301 5.554) 5.823 3.147 ( -7.848 1.513 -1.863) 8.207 3.234 ( -7.029 1.617 -5.022) 8.789 3.412 ( 2.175 8.894 1.258) 9.242 3.554 ( 4.412 10.015 -10.393) 15.093 3.618 ( -5.513 4.148 5.061) 8.557 3.847 ( -6.780 2.976 -14.240) 16.050 4.379 ( 3.059 0.004 1.379) 3.355 4.393 ( 2.325 -0.328 0.259) 2.362 4.670 ( 2.440 -5.268 1.683) 6.044 4.718 ( -0.262 -5.950 -2.344) 6.401 5.037 ( 1.057 4.354 3.214) 5.514 5.068 ( -0.008 4.536 1.237) 4.702 5.206 ( 1.943 3.402 -2.290) 4.538 5.235 ( 0.799 3.844 -4.455) 5.938 5.633 ( 10.780 -6.759 6.152) 14.133 5.736 ( 12.055 -7.659 -2.894) 14.572 6.100 ( -7.215 -9.661 9.686) 15.466 6.259 ( -9.224 -9.885 -4.941) 14.394 ======================= Grid point 171 (60/72) ======================= q-point: (-0.50 0.20 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.301 ( -1.700 1.501 0.840) 2.418 1.301 ( 1.700 1.501 0.840) 2.418 1.381 ( -5.770 0.657 7.763) 9.695 1.381 ( 5.770 0.657 7.763) 9.695 1.566 ( -10.363 2.975 1.592) 10.898 1.566 ( 10.363 2.975 1.592) 10.898 1.654 ( -5.085 2.036 -4.335) 6.985 1.654 ( 5.085 2.036 -4.335) 6.985 1.904 ( -4.048 -1.571 -2.256) 4.893 1.904 ( 4.048 -1.571 -2.256) 4.893 1.936 ( -1.043 1.577 1.099) 2.187 1.936 ( 1.043 1.577 1.099) 2.187 2.513 ( -4.062 -1.130 2.160) 4.737 2.513 ( 4.062 -1.130 2.160) 4.737 2.673 ( -2.888 11.292 -1.675) 11.775 2.673 ( 2.888 11.292 -1.675) 11.775 2.931 ( -5.379 3.624 8.998) 11.091 2.931 ( 5.379 3.623 8.998) 11.091 3.109 ( -4.642 -0.260 -5.220) 6.991 3.109 ( 4.642 -0.260 -5.220) 6.991 3.483 ( -4.695 10.219 5.285) 12.426 3.483 ( 4.695 10.219 5.285) 12.426 3.704 ( -7.060 4.049 -14.681) 16.786 3.704 ( 7.060 4.049 -14.681) 16.786 4.415 ( -0.333 -0.162 0.981) 1.048 4.415 ( 0.333 -0.162 0.981) 1.048 4.705 ( -1.092 -5.420 -0.686) 5.571 4.705 ( 1.092 -5.420 -0.686) 5.571 5.057 ( -0.877 4.867 2.141) 5.389 5.057 ( 0.877 4.867 2.141) 5.389 5.232 ( -0.801 3.575 -3.377) 4.983 5.232 ( 0.801 3.575 -3.377) 4.983 5.839 ( -6.922 -9.196 6.753) 13.344 5.839 ( 6.922 -9.196 6.753) 13.344 6.063 ( -8.212 -8.146 -2.340) 11.801 6.063 ( 8.212 -8.146 -2.340) 11.801 ======================= Grid point 175 (61/72) ======================= q-point: ( 0.00 0.30 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.156 ( 0.000 8.817 7.516) 11.586 1.243 ( 0.000 9.768 3.897) 10.516 1.360 ( 0.000 6.212 -7.174) 9.490 1.371 ( 0.000 5.275 -4.962) 7.242 1.472 ( 0.000 -0.747 2.265) 2.385 1.524 ( 0.000 -0.588 -2.211) 2.288 1.728 ( 0.000 -2.260 2.635) 3.472 1.833 ( 0.000 0.345 -6.539) 6.548 1.971 ( 0.000 4.053 4.197) 5.834 2.005 ( 0.000 4.549 1.119) 4.685 2.085 ( 0.000 -0.069 4.623) 4.624 2.128 ( 0.000 -1.655 0.248) 1.674 2.423 ( 0.000 -1.674 1.197) 2.058 2.477 ( 0.000 0.078 -4.336) 4.337 2.858 ( 0.000 -2.223 2.690) 3.490 2.886 ( 0.000 -3.715 -0.067) 3.716 3.054 ( 0.000 4.534 8.080) 9.266 3.268 ( 0.000 12.593 8.434) 15.156 3.340 ( 0.000 -0.855 -15.949) 15.972 3.513 ( 0.000 11.521 -13.734) 17.926 3.558 ( 0.000 -3.793 6.286) 7.342 3.667 ( 0.000 -0.426 -4.998) 5.016 4.008 ( 0.000 12.190 4.264) 12.914 4.068 ( 0.000 6.103 -2.064) 6.443 4.279 ( 0.000 -0.704 2.488) 2.586 4.332 ( 0.000 -0.324 -1.644) 1.675 4.439 ( 0.000 -1.163 6.828) 6.926 4.583 ( 0.000 -3.382 -6.081) 6.958 4.990 ( 0.000 1.348 1.936) 2.359 5.042 ( 0.000 -1.254 -2.610) 2.896 5.143 ( 0.000 4.158 5.015) 6.515 5.257 ( 0.000 2.913 -5.515) 6.237 5.383 ( 0.000 -1.005 0.660) 1.202 5.404 ( 0.000 -1.198 -0.951) 1.529 6.017 ( 0.000 -13.351 11.101) 17.363 6.211 ( 0.000 -13.560 -7.002) 15.261 ======================= Grid point 176 (62/72) ======================= q-point: ( 0.17 0.30 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.189 ( 3.121 6.922 8.594) 11.468 1.275 ( 2.988 9.492 3.579) 10.575 1.362 ( -0.930 4.359 -3.719) 5.805 1.397 ( 3.124 4.964 -7.427) 9.464 1.456 ( -1.095 -0.248 2.312) 2.570 1.534 ( 1.170 0.356 -3.868) 4.057 1.728 ( -0.102 -1.578 2.969) 3.364 1.818 ( -1.190 0.360 -4.134) 4.316 1.960 ( -1.548 3.359 3.745) 5.264 1.996 ( -1.339 4.003 1.190) 4.385 2.024 ( -4.110 -1.430 4.314) 6.128 2.100 ( -2.737 -1.986 -2.140) 4.002 2.426 ( 0.022 -2.657 3.802) 4.639 2.521 ( 3.049 0.138 -4.290) 5.265 2.839 ( -1.100 -1.307 -2.395) 2.942 2.846 ( -3.795 -2.124 -1.460) 4.587 3.008 ( -3.364 3.537 9.602) 10.772 3.212 ( -4.818 9.056 1.161) 10.323 3.331 ( -2.927 2.998 -3.410) 5.402 3.389 ( -9.624 -1.152 1.723) 9.845 3.579 ( -5.094 1.493 -7.159) 8.912 3.610 ( 4.529 9.682 -10.080) 14.692 3.974 ( -3.427 13.067 5.060) 14.425 4.060 ( -1.614 6.747 -3.319) 7.690 4.316 ( 3.401 0.601 1.842) 3.914 4.348 ( 2.063 1.045 -0.403) 2.347 4.507 ( 4.769 -3.085 4.782) 7.425 4.609 ( 1.659 -2.691 -4.250) 5.297 5.035 ( 3.728 1.047 3.406) 5.157 5.103 ( 3.751 0.308 -1.816) 4.178 5.171 ( 3.195 1.872 3.353) 4.995 5.271 ( 1.264 2.677 -5.153) 5.943 5.406 ( 2.413 -1.969 1.100) 3.303 5.435 ( 3.820 -2.977 -1.320) 5.020 5.980 ( -3.557 -12.887 10.527) 17.016 6.165 ( -4.418 -13.073 -6.722) 15.350 ======================= Grid point 177 (63/72) ======================= q-point: ( 0.33 0.30 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.270 ( 4.077 2.641 8.879) 10.121 1.336 ( -1.141 2.459 -0.110) 2.713 1.345 ( 3.262 6.060 1.384) 7.020 1.426 ( -0.662 -1.135 1.024) 1.666 1.491 ( 5.005 4.969 -2.747) 7.569 1.587 ( 4.454 2.265 -6.787) 8.428 1.721 ( -0.483 0.113 3.905) 3.936 1.782 ( -3.487 0.803 0.065) 3.579 1.872 ( -4.858 -1.299 3.704) 6.245 1.961 ( -1.928 0.264 0.589) 2.033 1.980 ( -1.765 1.873 0.231) 2.584 2.019 ( -4.571 -1.215 -3.047) 5.626 2.428 ( 0.760 -2.438 4.887) 5.514 2.542 ( -1.838 -0.901 -3.790) 4.307 2.769 ( -1.560 1.008 -0.180) 1.866 2.844 ( 0.077 0.293 -5.039) 5.048 2.959 ( -0.303 1.466 7.281) 7.433 3.105 ( -4.266 6.208 0.868) 7.583 3.175 ( -8.338 0.649 -1.888) 8.574 3.220 ( -8.101 0.326 -4.719) 9.381 3.576 ( 3.966 7.635 -0.264) 8.608 3.707 ( 3.604 10.323 -8.407) 13.793 3.889 ( -3.637 15.013 3.740) 15.893 3.998 ( -4.162 9.635 -5.470) 11.835 4.389 ( 3.061 1.217 1.295) 3.539 4.399 ( 2.316 1.150 0.738) 2.689 4.586 ( 2.813 -3.156 1.699) 4.556 4.630 ( 0.317 -1.976 -2.143) 2.932 5.103 ( 2.527 2.298 4.241) 5.446 5.145 ( 0.778 3.061 1.995) 3.736 5.240 ( 2.523 0.192 -0.871) 2.676 5.290 ( 0.148 1.858 -3.920) 4.340 5.501 ( 6.994 -5.730 3.907) 9.849 5.575 ( 8.719 -7.705 -2.498) 11.901 5.885 ( -5.129 -11.373 8.207) 14.934 6.039 ( -7.651 -11.842 -5.905) 15.285 ======================= Grid point 178 (64/72) ======================= q-point: (-0.50 0.30 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.318 ( -0.931 0.736 3.208) 3.420 1.318 ( 0.931 0.736 3.208) 3.420 1.401 ( -2.053 0.903 1.944) 2.968 1.401 ( 2.053 0.903 1.944) 2.968 1.627 ( -7.234 3.210 1.918) 8.144 1.627 ( 7.234 3.210 1.918) 8.144 1.701 ( -2.257 2.456 -0.419) 3.362 1.701 ( 2.257 2.456 -0.419) 3.362 1.863 ( -4.258 -2.379 -3.365) 5.926 1.863 ( 4.258 -2.379 -3.365) 5.926 1.972 ( -0.823 1.173 0.976) 1.733 1.972 ( 0.823 1.173 0.976) 1.733 2.473 ( -3.581 -1.323 0.592) 3.863 2.473 ( 3.581 -1.323 0.592) 3.863 2.795 ( -3.222 1.429 2.340) 4.231 2.795 ( 3.222 1.429 2.340) 4.231 3.032 ( -5.987 1.993 -1.436) 6.471 3.032 ( 5.987 1.993 -1.436) 6.471 3.094 ( -3.194 1.177 -5.301) 6.300 3.094 ( 3.194 1.177 -5.301) 6.300 3.681 ( -5.198 10.632 2.673) 12.133 3.681 ( 5.198 10.632 2.673) 12.133 3.905 ( -4.378 12.790 -6.080) 14.823 3.905 ( 4.378 12.790 -6.080) 14.823 4.423 ( -0.196 1.210 1.199) 1.715 4.423 ( 0.196 1.210 1.199) 1.715 4.623 ( -0.977 -2.320 -0.520) 2.570 4.623 ( 0.977 -2.320 -0.520) 2.570 5.140 ( -1.136 3.227 3.548) 4.929 5.140 ( 1.136 3.227 3.548) 4.929 5.277 ( -1.278 1.031 -2.708) 3.167 5.277 ( 1.278 1.031 -2.708) 3.167 5.644 ( -4.823 -9.507 4.893) 11.730 5.644 ( 4.823 -9.507 4.893) 11.730 5.877 ( -6.709 -10.106 -2.765) 12.441 5.877 ( 6.709 -10.106 -2.765) 12.441 ======================= Grid point 182 (65/72) ======================= q-point: ( 0.00 0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 104 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.318 ( 0.000 6.476 3.415) 7.321 1.401 ( 0.000 3.110 -1.695) 3.542 1.432 ( 0.000 3.032 2.835) 4.151 1.449 ( 0.000 2.101 -0.744) 2.228 1.513 ( 0.000 3.857 -4.834) 6.185 1.532 ( 0.000 1.726 -2.442) 2.991 1.713 ( 0.000 1.853 5.313) 5.627 1.852 ( 0.000 1.747 -6.768) 6.990 1.971 ( 0.000 -6.331 2.175) 6.694 2.000 ( 0.000 -2.551 0.675) 2.639 2.111 ( 0.000 1.141 2.652) 2.887 2.123 ( 0.000 2.361 2.112) 3.168 2.417 ( 0.000 1.410 2.812) 3.146 2.485 ( 0.000 0.388 -4.557) 4.574 2.814 ( 0.000 -2.358 1.249) 2.668 2.831 ( 0.000 -0.782 -1.366) 1.574 3.148 ( 0.000 4.770 -0.704) 4.822 3.281 ( 0.000 -3.530 -11.570) 12.096 3.441 ( 0.000 -5.065 6.609) 8.327 3.556 ( 0.000 14.036 9.839) 17.141 3.570 ( 0.000 -7.367 -6.606) 9.895 3.753 ( 0.000 9.372 -7.771) 12.175 4.120 ( 0.000 -1.503 1.273) 1.969 4.143 ( 0.000 0.292 -0.473) 0.556 4.270 ( 0.000 0.575 0.951) 1.111 4.300 ( 0.000 -1.220 -1.618) 2.027 4.509 ( 0.000 5.506 5.027) 7.456 4.563 ( 0.000 -0.379 -0.462) 0.597 5.035 ( 0.000 1.852 1.101) 2.155 5.076 ( 0.000 5.177 -1.664) 5.438 5.245 ( 0.000 6.348 1.315) 6.483 5.299 ( 0.000 1.133 -3.091) 3.292 5.376 ( 0.000 1.203 0.871) 1.486 5.392 ( 0.000 0.620 -0.480) 0.784 5.751 ( 0.000 -12.328 9.203) 15.384 5.925 ( 0.000 -14.713 -6.932) 16.265 ======================= Grid point 183 (66/72) ======================= q-point: ( 0.17 0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.314 ( -0.134 4.908 4.479) 6.646 1.402 ( -0.753 -0.326 -2.493) 2.625 1.435 ( 0.340 4.701 0.529) 4.742 1.441 ( -0.581 2.539 2.365) 3.518 1.525 ( 1.675 4.200 -4.249) 6.205 1.563 ( 2.676 2.249 -4.125) 5.406 1.725 ( 0.784 2.059 4.870) 5.345 1.837 ( -1.443 1.662 -4.827) 5.305 1.954 ( -2.018 -5.414 3.443) 6.726 1.994 ( -0.688 -2.542 1.072) 2.843 2.038 ( -6.222 1.299 2.352) 6.777 2.068 ( -4.315 -0.235 0.636) 4.368 2.418 ( 0.313 2.391 2.789) 3.688 2.520 ( 2.639 -0.125 -6.255) 6.790 2.789 ( -2.030 -2.243 0.784) 3.125 2.818 ( -1.358 -1.566 -2.111) 2.958 3.081 ( -4.939 3.853 1.149) 6.369 3.229 ( -4.431 -3.128 -8.633) 10.195 3.327 ( -8.734 -2.083 3.699) 9.711 3.425 ( -9.744 -2.527 -4.594) 11.065 3.658 ( 6.007 11.144 6.464) 14.215 3.839 ( 6.122 10.048 -8.130) 14.302 4.114 ( -0.529 -0.668 1.477) 1.705 4.142 ( -0.424 1.705 -0.757) 1.913 4.326 ( 5.000 0.324 1.358) 5.191 4.350 ( 3.987 -1.020 -0.683) 4.172 4.524 ( 1.408 4.498 6.106) 7.713 4.601 ( 2.669 0.052 -1.139) 2.902 5.087 ( 4.501 0.158 -0.214) 4.508 5.099 ( 2.172 3.789 -0.628) 4.413 5.248 ( 0.169 5.975 2.046) 6.318 5.311 ( 1.035 1.274 -3.280) 3.668 5.387 ( 1.106 0.793 0.675) 1.519 5.400 ( 1.031 -0.064 -0.366) 1.096 5.721 ( -2.742 -12.137 8.584) 15.117 5.887 ( -3.671 -14.439 -6.693) 16.332 ======================= Grid point 184 (67/72) ======================= q-point: ( 0.33 0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 152 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.319 ( 0.689 2.230 4.769) 5.310 1.377 ( -1.383 0.583 -1.365) 2.029 1.414 ( -1.363 0.939 1.420) 2.181 1.434 ( -1.161 2.320 -0.700) 2.687 1.584 ( 4.022 4.040 -1.086) 5.803 1.646 ( 5.667 2.549 -5.558) 8.337 1.740 ( 1.038 2.401 4.473) 5.181 1.799 ( -2.296 1.121 -0.537) 2.611 1.848 ( -6.866 -0.863 5.399) 8.777 1.946 ( -5.140 -1.429 -1.060) 5.439 1.969 ( -2.474 -2.879 1.426) 4.055 1.976 ( -1.706 -3.457 -0.066) 3.855 2.442 ( 2.262 4.247 1.485) 5.036 2.553 ( -0.345 2.147 -6.830) 7.168 2.756 ( -0.719 -2.755 -0.047) 2.848 2.787 ( -1.127 -4.248 -3.660) 5.719 3.004 ( -1.723 2.989 2.820) 4.456 3.129 ( -4.678 -1.325 -0.560) 4.894 3.167 ( -5.829 -0.650 -2.800) 6.499 3.215 ( -9.676 -2.291 -8.493) 13.077 3.795 ( 6.984 12.793 6.247) 15.858 3.941 ( 3.006 10.621 -6.249) 12.684 4.093 ( -1.492 3.146 1.601) 3.832 4.121 ( -1.465 2.702 -1.300) 3.337 4.424 ( 3.718 1.593 1.807) 4.430 4.440 ( 4.163 2.696 0.735) 5.014 4.560 ( 2.192 1.161 5.028) 5.606 4.637 ( 0.451 0.991 -1.679) 2.001 5.149 ( 2.702 2.149 1.986) 3.983 5.187 ( 3.909 0.184 -1.466) 4.179 5.247 ( 0.060 3.125 2.799) 4.196 5.320 ( -0.669 1.218 -3.041) 3.343 5.425 ( 2.796 -1.184 1.356) 3.325 5.452 ( 3.899 -3.689 -1.042) 5.468 5.656 ( -3.011 -10.900 5.943) 12.775 5.785 ( -6.033 -13.266 -5.712) 15.653 ======================= Grid point 185 (68/72) ======================= q-point: (-0.50 0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.344 ( -1.750 1.786 2.334) 3.421 1.344 ( 1.750 1.786 2.334) 3.421 1.406 ( -0.895 -0.477 -0.599) 1.178 1.406 ( 0.895 -0.477 -0.599) 1.178 1.691 ( -6.405 2.927 2.747) 7.559 1.691 ( 6.405 2.927 2.747) 7.559 1.754 ( -1.982 2.732 0.628) 3.433 1.754 ( 1.982 2.732 0.628) 3.433 1.816 ( -5.253 -1.808 -2.206) 5.978 1.816 ( 5.253 -1.808 -2.206) 5.978 1.953 ( -0.362 -3.294 1.564) 3.664 1.953 ( 0.362 -3.294 1.564) 3.664 2.505 ( -3.521 4.799 -2.355) 6.401 2.505 ( 3.521 4.799 -2.355) 6.401 2.765 ( -1.270 -4.300 -1.566) 4.749 2.765 ( 1.270 -4.300 -1.566) 4.749 3.039 ( -4.991 0.710 -1.274) 5.199 3.039 ( 4.991 0.710 -1.274) 5.199 3.102 ( -0.729 -1.179 -4.915) 5.106 3.102 ( 0.729 -1.179 -4.915) 5.106 3.921 ( -4.700 11.364 2.285) 12.508 3.921 ( 4.700 11.364 2.285) 12.508 4.090 ( -1.350 4.271 -1.823) 4.836 4.090 ( 1.350 4.271 -1.823) 4.836 4.473 ( -0.822 3.991 2.602) 4.834 4.473 ( 0.822 3.991 2.602) 4.834 4.614 ( -2.522 0.392 -0.048) 2.552 4.614 ( 2.522 0.392 -0.048) 2.552 5.197 ( -1.822 2.968 3.174) 4.712 5.197 ( 1.822 2.968 3.174) 4.712 5.285 ( -2.576 -0.089 -2.162) 3.365 5.285 ( 2.576 -0.089 -2.162) 3.365 5.485 ( -2.001 -5.255 2.124) 6.011 5.485 ( 2.001 -5.255 2.124) 6.011 5.664 ( -4.742 -10.677 -2.340) 11.914 5.664 ( 4.742 -10.677 -2.340) 11.914 ======================= Grid point 189 (69/72) ======================= q-point: ( 0.00 -0.50 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.395 ( 0.000 -1.604 0.206) 1.617 1.395 ( 0.000 1.604 0.206) 1.617 1.479 ( 0.000 -0.465 0.480) 0.668 1.479 ( 0.000 0.465 0.480) 0.668 1.553 ( 0.000 -0.362 -2.042) 2.073 1.553 ( 0.000 0.362 -2.042) 2.073 1.820 ( 0.000 -7.602 3.720) 8.463 1.820 ( 0.000 7.602 3.720) 8.463 1.915 ( 0.000 -4.398 -4.072) 5.994 1.915 ( 0.000 4.398 -4.072) 5.994 2.138 ( 0.000 -0.697 3.120) 3.196 2.138 ( 0.000 0.697 3.120) 3.196 2.465 ( 0.000 -2.435 -1.147) 2.692 2.465 ( 0.000 2.435 -1.147) 2.692 2.810 ( 0.000 -1.277 -0.281) 1.308 2.810 ( 0.000 1.277 -0.281) 1.308 3.223 ( 0.000 -2.442 -5.331) 5.864 3.223 ( 0.000 2.442 -5.331) 5.864 3.428 ( 0.000 -4.813 -1.731) 5.115 3.428 ( 0.000 4.813 -1.731) 5.115 3.789 ( 0.000 -6.883 4.950) 8.478 3.789 ( 0.000 6.883 4.950) 8.478 4.104 ( 0.000 -1.992 -2.404) 3.122 4.104 ( 0.000 1.992 -2.404) 3.122 4.289 ( 0.000 -0.699 -0.482) 0.849 4.289 ( 0.000 0.699 -0.482) 0.849 4.558 ( 0.000 -0.110 0.981) 0.987 4.558 ( 0.000 0.110 0.981) 0.987 5.105 ( 0.000 -2.595 3.574) 4.417 5.105 ( 0.000 2.595 3.574) 4.417 5.304 ( 0.000 -0.193 -1.781) 1.792 5.304 ( 0.000 0.193 -1.781) 1.792 5.443 ( 0.000 -2.067 1.175) 2.378 5.443 ( 0.000 2.067 1.175) 2.378 5.651 ( 0.000 -8.852 -1.751) 9.023 5.651 ( 0.000 8.852 -1.751) 9.023 ======================= Grid point 191 (70/72) ======================= q-point: ( 0.17 -0.50 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.378 ( -1.330 -1.839 0.631) 2.356 1.378 ( -1.330 1.839 0.631) 2.356 1.477 ( -0.475 -0.740 -0.099) 0.885 1.477 ( -0.475 0.740 -0.099) 0.885 1.580 ( 2.474 -1.120 -1.908) 3.319 1.580 ( 2.474 1.120 -1.908) 3.319 1.821 ( -0.287 -6.518 2.932) 7.153 1.821 ( -0.287 6.518 2.932) 7.153 1.903 ( -0.932 -4.493 -2.202) 5.090 1.903 ( -0.932 4.493 -2.202) 5.090 2.061 ( -6.559 -0.696 2.706) 7.129 2.061 ( -6.559 0.696 2.706) 7.129 2.489 ( 2.310 -3.342 -2.389) 4.713 2.489 ( 2.310 3.342 -2.389) 4.713 2.781 ( -2.619 -1.498 0.273) 3.029 2.781 ( -2.619 1.498 0.273) 3.029 3.159 ( -4.777 -3.682 -5.082) 7.887 3.159 ( -4.777 3.682 -5.082) 7.887 3.338 ( -7.736 -3.462 -2.052) 8.720 3.338 ( -7.736 3.462 -2.052) 8.720 3.881 ( 7.026 -7.472 5.038) 11.427 3.881 ( 7.026 7.472 5.038) 11.427 4.113 ( 0.597 -2.791 -3.120) 4.229 4.113 ( 0.597 2.791 -3.120) 4.229 4.336 ( 4.471 -0.580 0.277) 4.517 4.336 ( 4.471 0.580 0.277) 4.517 4.587 ( 2.177 -1.559 1.489) 3.064 4.587 ( 2.177 1.559 1.489) 3.064 5.120 ( 1.586 -1.702 3.050) 3.836 5.120 ( 1.586 1.702 3.050) 3.836 5.318 ( 1.058 -0.572 -1.931) 2.275 5.318 ( 1.058 0.572 -1.931) 2.275 5.448 ( 0.477 -2.603 1.268) 2.934 5.448 ( 0.477 2.603 1.268) 2.934 5.614 ( -3.435 -9.039 -1.790) 9.834 5.614 ( -3.435 9.039 -1.790) 9.834 ======================= Grid point 193 (71/72) ======================= q-point: ( 0.33 -0.50 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.359 ( -0.147 -1.679 0.885) 1.904 1.359 ( -0.147 1.679 0.885) 1.904 1.445 ( -2.831 -1.032 -0.710) 3.096 1.445 ( -2.831 1.032 -0.710) 3.096 1.649 ( 4.215 -2.107 -0.878) 4.794 1.649 ( 4.215 2.107 -0.878) 4.794 1.804 ( -1.027 -2.577 2.184) 3.531 1.804 ( -1.027 2.577 2.184) 3.531 1.874 ( -2.408 -4.843 2.031) 5.778 1.874 ( -2.408 4.843 2.031) 5.778 1.930 ( -5.107 -0.583 0.043) 5.141 1.930 ( -5.107 0.583 0.043) 5.141 2.554 ( 3.946 -4.611 -4.100) 7.324 2.554 ( 3.946 4.611 -4.100) 7.324 2.717 ( -3.501 -1.953 -1.129) 4.165 2.717 ( -3.501 1.953 -1.129) 4.165 3.075 ( -2.829 -3.672 -2.953) 5.496 3.075 ( -2.829 3.672 -2.953) 5.496 3.172 ( -7.425 -1.249 -2.750) 8.016 3.172 ( -7.425 1.249 -2.750) 8.016 4.009 ( 4.989 -6.681 3.687) 9.117 4.009 ( 4.989 6.681 3.687) 9.117 4.115 ( -0.647 -3.091 -2.702) 4.156 4.115 ( -0.647 3.091 -2.702) 4.156 4.456 ( 6.692 -1.303 1.972) 7.097 4.456 ( 6.692 1.303 1.972) 7.097 4.616 ( 0.032 -3.091 2.556) 4.011 4.616 ( 0.032 3.091 2.556) 4.011 5.173 ( 3.669 -0.716 1.310) 3.961 5.173 ( 3.669 0.716 1.310) 3.961 5.326 ( -1.031 -1.360 -2.031) 2.653 5.326 ( -1.031 1.360 -2.031) 2.653 5.461 ( 0.775 -3.450 1.182) 3.728 5.461 ( 0.775 3.450 1.182) 3.728 5.533 ( -3.708 -8.651 -1.562) 9.541 5.533 ( -3.708 8.651 -1.563) 9.541 ======================= Grid point 195 (72/72) ======================= q-point: (-0.50 -0.50 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.382 ( -2.290 -1.692 0.163) 2.852 1.382 ( 0.085 -1.246 0.163) 1.260 1.382 ( -0.085 1.246 0.163) 1.260 1.382 ( 2.290 1.692 0.163) 2.852 1.745 ( -4.846 -2.465 1.417) 5.619 1.745 ( 0.497 -0.515 1.417) 1.587 1.745 ( -0.497 0.515 1.417) 1.587 1.745 ( 4.846 2.465 1.417) 5.619 1.861 ( -1.565 -4.880 0.655) 5.167 1.861 ( 1.072 -4.847 0.655) 5.007 1.861 ( -1.072 4.847 0.655) 5.007 1.861 ( 1.565 4.880 0.655) 5.167 2.639 ( -2.892 -7.259 -3.778) 8.679 2.639 ( 1.239 -7.141 -3.778) 8.173 2.639 ( -1.239 7.141 -3.778) 8.173 2.639 ( 2.892 7.259 -3.778) 8.679 3.067 ( -2.379 -1.803 -2.140) 3.673 3.067 ( 1.271 -1.497 -2.140) 2.904 3.067 ( -1.271 1.497 -2.140) 2.904 3.067 ( 2.379 1.803 -2.140) 3.673 4.083 ( -2.391 -4.355 0.263) 4.975 4.083 ( 2.144 -4.322 0.263) 4.832 4.083 ( -2.144 4.322 0.263) 4.832 4.083 ( 2.391 4.355 0.263) 4.975 4.574 ( -3.573 -4.578 3.075) 6.571 4.574 ( 1.375 -4.270 3.075) 5.439 4.574 ( -1.375 4.270 3.075) 5.439 4.574 ( 3.573 4.578 3.075) 6.571 5.262 ( -4.371 -2.509 -0.886) 5.117 5.262 ( -0.387 -1.248 -0.886) 1.578 5.262 ( 0.387 1.248 -0.886) 1.578 5.262 ( 4.371 2.509 -0.886) 5.117 5.483 ( -1.326 -5.642 -0.230) 5.800 5.483 ( 1.222 -5.636 -0.230) 5.771 5.483 ( -1.222 5.636 -0.230) 5.771 5.483 ( 1.326 5.642 -0.230) 5.800 =================== 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 3/10800 10.0 94.990 80.419 96.843 0.000 0.000 -0.000 3/10800 20.0 17.808 16.646 21.866 0.000 0.000 -0.000 3/10800 30.0 8.389 8.031 10.050 0.000 0.000 -0.000 3/10800 40.0 5.357 5.285 6.265 0.000 0.000 -0.000 3/10800 50.0 3.932 4.003 4.539 0.000 0.000 -0.000 3/10800 60.0 3.118 3.264 3.577 0.000 0.000 -0.000 3/10800 70.0 2.595 2.779 2.967 0.000 0.000 -0.000 3/10800 80.0 2.230 2.433 2.544 0.000 0.000 -0.000 3/10800 90.0 1.959 2.169 2.232 0.000 0.000 -0.000 3/10800 100.0 1.750 1.961 1.992 0.000 0.000 -0.000 3/10800 110.0 1.583 1.790 1.801 0.000 0.000 -0.000 3/10800 120.0 1.446 1.648 1.644 0.000 0.000 -0.000 3/10800 130.0 1.332 1.527 1.514 0.000 0.000 -0.000 3/10800 140.0 1.235 1.423 1.403 0.000 0.000 -0.000 3/10800 150.0 1.151 1.333 1.307 0.000 0.000 -0.000 3/10800 160.0 1.078 1.253 1.224 0.000 0.000 -0.000 3/10800 170.0 1.014 1.182 1.151 0.000 0.000 -0.000 3/10800 180.0 0.957 1.119 1.087 0.000 0.000 -0.000 3/10800 190.0 0.907 1.062 1.029 0.000 0.000 -0.000 3/10800 200.0 0.861 1.011 0.977 0.000 0.000 -0.000 3/10800 210.0 0.820 0.964 0.930 0.000 0.000 -0.000 3/10800 220.0 0.782 0.922 0.888 0.000 0.000 -0.000 3/10800 230.0 0.748 0.883 0.849 0.000 0.000 -0.000 3/10800 240.0 0.717 0.847 0.814 0.000 0.000 -0.000 3/10800 250.0 0.688 0.814 0.781 0.000 0.000 -0.000 3/10800 260.0 0.662 0.783 0.751 0.000 0.000 -0.000 3/10800 270.0 0.637 0.755 0.723 0.000 0.000 -0.000 3/10800 280.0 0.615 0.728 0.697 0.000 0.000 -0.000 3/10800 290.0 0.594 0.704 0.673 0.000 0.000 -0.000 3/10800 300.0 0.574 0.681 0.651 0.000 0.000 -0.000 3/10800 310.0 0.555 0.659 0.630 0.000 0.000 -0.000 3/10800 320.0 0.538 0.639 0.610 0.000 0.000 -0.000 3/10800 330.0 0.522 0.620 0.591 0.000 0.000 -0.000 3/10800 340.0 0.506 0.602 0.574 0.000 0.000 -0.000 3/10800 350.0 0.492 0.585 0.558 0.000 0.000 -0.000 3/10800 360.0 0.478 0.569 0.542 0.000 0.000 -0.000 3/10800 370.0 0.465 0.554 0.527 0.000 0.000 -0.000 3/10800 380.0 0.453 0.539 0.514 0.000 0.000 -0.000 3/10800 390.0 0.441 0.526 0.500 0.000 0.000 -0.000 3/10800 400.0 0.430 0.513 0.488 0.000 0.000 -0.000 3/10800 410.0 0.420 0.500 0.476 0.000 0.000 -0.000 3/10800 420.0 0.410 0.489 0.465 0.000 0.000 -0.000 3/10800 430.0 0.400 0.477 0.454 0.000 0.000 -0.000 3/10800 440.0 0.391 0.467 0.444 0.000 0.000 -0.000 3/10800 450.0 0.383 0.456 0.434 0.000 0.000 -0.000 3/10800 460.0 0.374 0.446 0.424 0.000 0.000 -0.000 3/10800 470.0 0.366 0.437 0.415 0.000 0.000 -0.000 3/10800 480.0 0.359 0.428 0.407 0.000 0.000 -0.000 3/10800 490.0 0.351 0.419 0.398 0.000 0.000 -0.000 3/10800 500.0 0.344 0.411 0.390 0.000 0.000 -0.000 3/10800 510.0 0.338 0.403 0.383 0.000 0.000 -0.000 3/10800 520.0 0.331 0.395 0.375 0.000 0.000 -0.000 3/10800 530.0 0.325 0.388 0.368 0.000 0.000 -0.000 3/10800 540.0 0.319 0.381 0.361 0.000 0.000 -0.000 3/10800 550.0 0.313 0.374 0.355 0.000 0.000 -0.000 3/10800 560.0 0.308 0.367 0.349 0.000 0.000 -0.000 3/10800 570.0 0.302 0.361 0.342 0.000 0.000 -0.000 3/10800 580.0 0.297 0.355 0.337 0.000 0.000 -0.000 3/10800 590.0 0.292 0.349 0.331 0.000 0.000 -0.000 3/10800 600.0 0.287 0.343 0.325 0.000 0.000 -0.000 3/10800 610.0 0.282 0.337 0.320 0.000 0.000 -0.000 3/10800 620.0 0.278 0.332 0.315 0.000 0.000 -0.000 3/10800 630.0 0.273 0.327 0.310 0.000 0.000 -0.000 3/10800 640.0 0.269 0.322 0.305 0.000 0.000 -0.000 3/10800 650.0 0.265 0.317 0.300 0.000 0.000 -0.000 3/10800 660.0 0.261 0.312 0.296 0.000 0.000 -0.000 3/10800 670.0 0.257 0.307 0.291 0.000 0.000 -0.000 3/10800 680.0 0.253 0.303 0.287 0.000 0.000 -0.000 3/10800 690.0 0.250 0.298 0.283 0.000 0.000 -0.000 3/10800 700.0 0.246 0.294 0.279 0.000 0.000 -0.000 3/10800 710.0 0.243 0.290 0.275 0.000 0.000 -0.000 3/10800 720.0 0.239 0.286 0.271 0.000 0.000 -0.000 3/10800 730.0 0.236 0.282 0.267 0.000 0.000 -0.000 3/10800 740.0 0.233 0.278 0.264 0.000 0.000 -0.000 3/10800 750.0 0.230 0.275 0.260 0.000 0.000 -0.000 3/10800 760.0 0.227 0.271 0.257 0.000 0.000 -0.000 3/10800 770.0 0.224 0.268 0.254 0.000 0.000 -0.000 3/10800 780.0 0.221 0.264 0.250 0.000 0.000 -0.000 3/10800 790.0 0.218 0.261 0.247 0.000 0.000 -0.000 3/10800 800.0 0.215 0.258 0.244 0.000 0.000 -0.000 3/10800 810.0 0.213 0.254 0.241 0.000 0.000 -0.000 3/10800 820.0 0.210 0.251 0.238 0.000 0.000 -0.000 3/10800 830.0 0.208 0.248 0.235 0.000 0.000 -0.000 3/10800 840.0 0.205 0.245 0.232 0.000 0.000 -0.000 3/10800 850.0 0.203 0.243 0.230 0.000 0.000 -0.000 3/10800 860.0 0.200 0.240 0.227 0.000 0.000 -0.000 3/10800 870.0 0.198 0.237 0.224 0.000 0.000 -0.000 3/10800 880.0 0.196 0.234 0.222 0.000 0.000 -0.000 3/10800 890.0 0.194 0.232 0.219 0.000 0.000 -0.000 3/10800 900.0 0.192 0.229 0.217 0.000 0.000 -0.000 3/10800 910.0 0.189 0.227 0.215 0.000 0.000 -0.000 3/10800 920.0 0.187 0.224 0.212 0.000 0.000 -0.000 3/10800 930.0 0.185 0.222 0.210 0.000 0.000 -0.000 3/10800 940.0 0.183 0.219 0.208 0.000 0.000 -0.000 3/10800 950.0 0.181 0.217 0.206 0.000 0.000 -0.000 3/10800 960.0 0.180 0.215 0.203 0.000 0.000 -0.000 3/10800 970.0 0.178 0.213 0.201 0.000 0.000 -0.000 3/10800 980.0 0.176 0.210 0.199 0.000 0.000 -0.000 3/10800 990.0 0.174 0.208 0.197 0.000 0.000 -0.000 3/10800 1000.0 0.172 0.206 0.195 0.000 0.000 -0.000 3/10800 Thermal conductivity related properties were written into "kappa-m6105.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 07:32:26]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|