----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 19:04:49]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 3 3] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) Number of symmetry operations in supercell: 144 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 11.094247620000001 0.000000000000000 0.000000000000000 b 0.000000000000000 3.979484990000000 0.000000000000000 c 0.000000000000000 0.000000000000000 4.218586980000000 Atomic positions (fractional): *1 S 0.35291827730904 0.25000000000000 0.02244118068311 32.065 2 S 0.64708172269096 0.75000000000000 0.97755881931689 32.065 3 S 0.14708172269096 0.75000000000000 0.52244118068311 32.065 4 S 0.85291827730904 0.25000000000000 0.47755881931689 32.065 *5 Sn 0.61828888165873 0.25000000000000 0.39324191156529 118.710 6 Sn 0.38171111834127 0.75000000000000 0.60675808843471 118.710 7 Sn 0.88171111834127 0.75000000000000 0.89324191156529 118.710 8 Sn 0.11828888165873 0.25000000000000 0.10675808843471 118.710 -------------------------------- unit cell --------------------------------- Lattice vectors: a 11.094247620000001 0.000000000000000 0.000000000000000 b 0.000000000000000 3.979484990000000 0.000000000000000 c 0.000000000000000 0.000000000000000 4.218586980000000 Atomic positions (fractional): *1 S 0.35291827730904 0.25000000000000 0.02244118068311 32.065 > 1 2 S 0.64708172269096 0.75000000000000 0.97755881931689 32.065 > 2 3 S 0.14708172269096 0.75000000000000 0.52244118068311 32.065 > 3 4 S 0.85291827730904 0.25000000000000 0.47755881931689 32.065 > 4 *5 Sn 0.61828888165873 0.25000000000000 0.39324191156529 118.710 > 5 6 Sn 0.38171111834127 0.75000000000000 0.60675808843471 118.710 > 6 7 Sn 0.88171111834127 0.75000000000000 0.89324191156529 118.710 > 7 8 Sn 0.11828888165873 0.25000000000000 0.10675808843471 118.710 > 8 -------------------------------- super cell -------------------------------- Lattice vectors: a 22.188495240000002 0.000000000000000 0.000000000000000 b 0.000000000000000 11.938454970000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.655760940000000 Atomic positions (fractional): *1 S 0.17645913865452 0.08333333333333 0.00748039356104 32.065 > 1 2 S 0.67645913865452 0.08333333333333 0.00748039356104 32.065 > 1 3 S 0.17645913865452 0.41666666666667 0.00748039356104 32.065 > 1 4 S 0.67645913865452 0.41666666666667 0.00748039356104 32.065 > 1 5 S 0.17645913865452 0.75000000000000 0.00748039356104 32.065 > 1 6 S 0.67645913865452 0.75000000000000 0.00748039356104 32.065 > 1 7 S 0.17645913865452 0.08333333333333 0.34081372689437 32.065 > 1 8 S 0.67645913865452 0.08333333333333 0.34081372689437 32.065 > 1 9 S 0.17645913865452 0.41666666666667 0.34081372689437 32.065 > 1 10 S 0.67645913865452 0.41666666666667 0.34081372689437 32.065 > 1 11 S 0.17645913865452 0.75000000000000 0.34081372689437 32.065 > 1 12 S 0.67645913865452 0.75000000000000 0.34081372689437 32.065 > 1 13 S 0.17645913865452 0.08333333333333 0.67414706022770 32.065 > 1 14 S 0.67645913865452 0.08333333333333 0.67414706022770 32.065 > 1 15 S 0.17645913865452 0.41666666666667 0.67414706022770 32.065 > 1 16 S 0.67645913865452 0.41666666666667 0.67414706022770 32.065 > 1 17 S 0.17645913865452 0.75000000000000 0.67414706022770 32.065 > 1 18 S 0.67645913865452 0.75000000000000 0.67414706022770 32.065 > 1 19 S 0.32354086134548 0.25000000000000 0.32585293977230 32.065 > 2 20 S 0.82354086134548 0.25000000000000 0.32585293977230 32.065 > 2 21 S 0.32354086134548 0.58333333333333 0.32585293977230 32.065 > 2 22 S 0.82354086134548 0.58333333333333 0.32585293977230 32.065 > 2 23 S 0.32354086134548 0.91666666666667 0.32585293977230 32.065 > 2 24 S 0.82354086134548 0.91666666666667 0.32585293977230 32.065 > 2 25 S 0.32354086134548 0.25000000000000 0.65918627310563 32.065 > 2 26 S 0.82354086134548 0.25000000000000 0.65918627310563 32.065 > 2 27 S 0.32354086134548 0.58333333333333 0.65918627310563 32.065 > 2 28 S 0.82354086134548 0.58333333333333 0.65918627310563 32.065 > 2 29 S 0.32354086134548 0.91666666666667 0.65918627310563 32.065 > 2 30 S 0.82354086134548 0.91666666666667 0.65918627310563 32.065 > 2 31 S 0.32354086134548 0.25000000000000 0.99251960643896 32.065 > 2 32 S 0.82354086134548 0.25000000000000 0.99251960643896 32.065 > 2 33 S 0.32354086134548 0.58333333333333 0.99251960643896 32.065 > 2 34 S 0.82354086134548 0.58333333333333 0.99251960643896 32.065 > 2 35 S 0.32354086134548 0.91666666666667 0.99251960643896 32.065 > 2 36 S 0.82354086134548 0.91666666666667 0.99251960643896 32.065 > 2 37 S 0.07354086134548 0.25000000000000 0.17414706022770 32.065 > 3 38 S 0.57354086134548 0.25000000000000 0.17414706022770 32.065 > 3 39 S 0.07354086134548 0.58333333333333 0.17414706022770 32.065 > 3 40 S 0.57354086134548 0.58333333333333 0.17414706022770 32.065 > 3 41 S 0.07354086134548 0.91666666666667 0.17414706022770 32.065 > 3 42 S 0.57354086134548 0.91666666666667 0.17414706022770 32.065 > 3 43 S 0.07354086134548 0.25000000000000 0.50748039356104 32.065 > 3 44 S 0.57354086134548 0.25000000000000 0.50748039356104 32.065 > 3 45 S 0.07354086134548 0.58333333333333 0.50748039356104 32.065 > 3 46 S 0.57354086134548 0.58333333333333 0.50748039356104 32.065 > 3 47 S 0.07354086134548 0.91666666666667 0.50748039356104 32.065 > 3 48 S 0.57354086134548 0.91666666666667 0.50748039356104 32.065 > 3 49 S 0.07354086134548 0.25000000000000 0.84081372689437 32.065 > 3 50 S 0.57354086134548 0.25000000000000 0.84081372689437 32.065 > 3 51 S 0.07354086134548 0.58333333333333 0.84081372689437 32.065 > 3 52 S 0.57354086134548 0.58333333333333 0.84081372689437 32.065 > 3 53 S 0.07354086134548 0.91666666666667 0.84081372689437 32.065 > 3 54 S 0.57354086134548 0.91666666666667 0.84081372689437 32.065 > 3 55 S 0.42645913865452 0.08333333333333 0.15918627310563 32.065 > 4 56 S 0.92645913865452 0.08333333333333 0.15918627310563 32.065 > 4 57 S 0.42645913865452 0.41666666666667 0.15918627310563 32.065 > 4 58 S 0.92645913865452 0.41666666666667 0.15918627310563 32.065 > 4 59 S 0.42645913865452 0.75000000000000 0.15918627310563 32.065 > 4 60 S 0.92645913865452 0.75000000000000 0.15918627310563 32.065 > 4 61 S 0.42645913865452 0.08333333333333 0.49251960643896 32.065 > 4 62 S 0.92645913865452 0.08333333333333 0.49251960643896 32.065 > 4 63 S 0.42645913865452 0.41666666666667 0.49251960643896 32.065 > 4 64 S 0.92645913865452 0.41666666666667 0.49251960643896 32.065 > 4 65 S 0.42645913865452 0.75000000000000 0.49251960643896 32.065 > 4 66 S 0.92645913865452 0.75000000000000 0.49251960643896 32.065 > 4 67 S 0.42645913865452 0.08333333333333 0.82585293977230 32.065 > 4 68 S 0.92645913865452 0.08333333333333 0.82585293977230 32.065 > 4 69 S 0.42645913865452 0.41666666666667 0.82585293977230 32.065 > 4 70 S 0.92645913865452 0.41666666666667 0.82585293977230 32.065 > 4 71 S 0.42645913865452 0.75000000000000 0.82585293977230 32.065 > 4 72 S 0.92645913865452 0.75000000000000 0.82585293977230 32.065 > 4 *73 Sn 0.30914444082936 0.08333333333333 0.13108063718843 118.710 > 5 74 Sn 0.80914444082936 0.08333333333333 0.13108063718843 118.710 > 5 75 Sn 0.30914444082936 0.41666666666667 0.13108063718843 118.710 > 5 76 Sn 0.80914444082936 0.41666666666667 0.13108063718843 118.710 > 5 77 Sn 0.30914444082936 0.75000000000000 0.13108063718843 118.710 > 5 78 Sn 0.80914444082936 0.75000000000000 0.13108063718843 118.710 > 5 79 Sn 0.30914444082936 0.08333333333333 0.46441397052176 118.710 > 5 80 Sn 0.80914444082936 0.08333333333333 0.46441397052176 118.710 > 5 81 Sn 0.30914444082936 0.41666666666667 0.46441397052176 118.710 > 5 82 Sn 0.80914444082936 0.41666666666667 0.46441397052176 118.710 > 5 83 Sn 0.30914444082936 0.75000000000000 0.46441397052176 118.710 > 5 84 Sn 0.80914444082936 0.75000000000000 0.46441397052176 118.710 > 5 85 Sn 0.30914444082936 0.08333333333333 0.79774730385510 118.710 > 5 86 Sn 0.80914444082936 0.08333333333333 0.79774730385510 118.710 > 5 87 Sn 0.30914444082936 0.41666666666667 0.79774730385510 118.710 > 5 88 Sn 0.80914444082936 0.41666666666667 0.79774730385510 118.710 > 5 89 Sn 0.30914444082936 0.75000000000000 0.79774730385510 118.710 > 5 90 Sn 0.80914444082936 0.75000000000000 0.79774730385510 118.710 > 5 91 Sn 0.19085555917063 0.25000000000000 0.20225269614490 118.710 > 6 92 Sn 0.69085555917064 0.25000000000000 0.20225269614490 118.710 > 6 93 Sn 0.19085555917063 0.58333333333333 0.20225269614490 118.710 > 6 94 Sn 0.69085555917064 0.58333333333333 0.20225269614490 118.710 > 6 95 Sn 0.19085555917063 0.91666666666667 0.20225269614490 118.710 > 6 96 Sn 0.69085555917064 0.91666666666667 0.20225269614490 118.710 > 6 97 Sn 0.19085555917063 0.25000000000000 0.53558602947824 118.710 > 6 98 Sn 0.69085555917064 0.25000000000000 0.53558602947824 118.710 > 6 99 Sn 0.19085555917063 0.58333333333333 0.53558602947824 118.710 > 6 100 Sn 0.69085555917064 0.58333333333333 0.53558602947824 118.710 > 6 101 Sn 0.19085555917063 0.91666666666667 0.53558602947824 118.710 > 6 102 Sn 0.69085555917064 0.91666666666667 0.53558602947824 118.710 > 6 103 Sn 0.19085555917063 0.25000000000000 0.86891936281157 118.710 > 6 104 Sn 0.69085555917064 0.25000000000000 0.86891936281157 118.710 > 6 105 Sn 0.19085555917063 0.58333333333333 0.86891936281157 118.710 > 6 106 Sn 0.69085555917064 0.58333333333333 0.86891936281157 118.710 > 6 107 Sn 0.19085555917063 0.91666666666667 0.86891936281157 118.710 > 6 108 Sn 0.69085555917064 0.91666666666667 0.86891936281157 118.710 > 6 109 Sn 0.44085555917064 0.25000000000000 0.29774730385510 118.710 > 7 110 Sn 0.94085555917064 0.25000000000000 0.29774730385510 118.710 > 7 111 Sn 0.44085555917064 0.58333333333333 0.29774730385510 118.710 > 7 112 Sn 0.94085555917064 0.58333333333333 0.29774730385510 118.710 > 7 113 Sn 0.44085555917064 0.91666666666667 0.29774730385510 118.710 > 7 114 Sn 0.94085555917064 0.91666666666667 0.29774730385510 118.710 > 7 115 Sn 0.44085555917064 0.25000000000000 0.63108063718843 118.710 > 7 116 Sn 0.94085555917064 0.25000000000000 0.63108063718843 118.710 > 7 117 Sn 0.44085555917064 0.58333333333333 0.63108063718843 118.710 > 7 118 Sn 0.94085555917064 0.58333333333333 0.63108063718843 118.710 > 7 119 Sn 0.44085555917064 0.91666666666667 0.63108063718843 118.710 > 7 120 Sn 0.94085555917064 0.91666666666667 0.63108063718843 118.710 > 7 121 Sn 0.44085555917064 0.25000000000000 0.96441397052176 118.710 > 7 122 Sn 0.94085555917064 0.25000000000000 0.96441397052176 118.710 > 7 123 Sn 0.44085555917064 0.58333333333333 0.96441397052176 118.710 > 7 124 Sn 0.94085555917064 0.58333333333333 0.96441397052176 118.710 > 7 125 Sn 0.44085555917064 0.91666666666667 0.96441397052176 118.710 > 7 126 Sn 0.94085555917064 0.91666666666667 0.96441397052176 118.710 > 7 127 Sn 0.05914444082936 0.08333333333333 0.03558602947824 118.710 > 8 128 Sn 0.55914444082936 0.08333333333333 0.03558602947824 118.710 > 8 129 Sn 0.05914444082936 0.41666666666667 0.03558602947824 118.710 > 8 130 Sn 0.55914444082936 0.41666666666667 0.03558602947824 118.710 > 8 131 Sn 0.05914444082936 0.75000000000000 0.03558602947824 118.710 > 8 132 Sn 0.55914444082936 0.75000000000000 0.03558602947824 118.710 > 8 133 Sn 0.05914444082936 0.08333333333333 0.36891936281157 118.710 > 8 134 Sn 0.55914444082936 0.08333333333333 0.36891936281157 118.710 > 8 135 Sn 0.05914444082936 0.41666666666667 0.36891936281157 118.710 > 8 136 Sn 0.55914444082936 0.41666666666667 0.36891936281157 118.710 > 8 137 Sn 0.05914444082936 0.75000000000000 0.36891936281157 118.710 > 8 138 Sn 0.55914444082936 0.75000000000000 0.36891936281157 118.710 > 8 139 Sn 0.05914444082936 0.08333333333333 0.70225269614490 118.710 > 8 140 Sn 0.55914444082936 0.08333333333333 0.70225269614490 118.710 > 8 141 Sn 0.05914444082936 0.41666666666667 0.70225269614490 118.710 > 8 142 Sn 0.55914444082936 0.41666666666667 0.70225269614490 118.710 > 8 143 Sn 0.05914444082936 0.75000000000000 0.70225269614490 118.710 > 8 144 Sn 0.55914444082936 0.75000000000000 0.70225269614490 118.710 > 8 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 22.6261191 0.0000000 0.0000000 0.0000000 18.6504463 0.0000000 0.0000000 0.0000000 18.5222522 -------------------------- Born effective charges -------------------------- 1 S -4.1300497 0.0000000 0.9468041 0.0000000 -4.3326779 0.0000000 0.4388282 0.0000000 -3.4835179 2 S -4.1300497 0.0000000 0.9468041 0.0000000 -4.3326779 0.0000000 0.4388282 0.0000000 -3.4835179 3 S -4.1300497 0.0000000 -0.9468041 0.0000000 -4.3326779 0.0000000 -0.4388282 0.0000000 -3.4835179 4 S -4.1300497 0.0000000 -0.9468041 0.0000000 -4.3326779 0.0000000 -0.4388282 0.0000000 -3.4835179 5 Sn 4.1300497 0.0000000 -0.3303360 0.0000000 4.3326779 0.0000000 0.5771781 0.0000000 3.4835179 6 Sn 4.1300497 0.0000000 -0.3303360 0.0000000 4.3326779 0.0000000 0.5771781 0.0000000 3.4835179 7 Sn 4.1300497 0.0000000 0.3303360 0.0000000 4.3326779 0.0000000 -0.5771781 0.0000000 3.4835179 8 Sn 4.1300497 0.0000000 0.3303360 0.0000000 4.3326779 0.0000000 -0.5771781 0.0000000 3.4835179 ---------------------------------------------------------------------------- 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: 5784/5784 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 732 Number of blocks in projector: 732 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: 192 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 116 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 116 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 116 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 96 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 96 Use standard eigh solver. Tree of FC basis block matrices: - (732, 722), data: False |-- (96, 96), data: True |-- (96, 96), data: True |-- (116, 114), data: True |-- (116, 114), data: True |-- (116, 114), data: True |-- (192, 188), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.009 Solver_block: 100 / 160 - Time: 0.888 Solver_block: 160 / 160 - Time: 0.582 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 1.490 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 432/432 Permutation basis: 5784/5784 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 732 Number of blocks in projector: 732 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: 192 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 116 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 116 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 116 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 96 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 96 Use standard eigh solver. Tree of FC basis block matrices: - (732, 722), data: False |-- (96, 96), data: True |-- (96, 96), data: True |-- (116, 114), data: True |-- (116, 114), data: True |-- (116, 114), data: True |-- (192, 188), data: True Max drift after symmetrization by symfc projector: 0.00000000 (xx) 0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 19:04:59]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 19:04:59]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 3 3] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 11.094247620000001 0.000000000000000 0.000000000000000 b 0.000000000000000 3.979484990000000 0.000000000000000 c 0.000000000000000 0.000000000000000 4.218586980000000 Atomic positions (fractional): 1 S 0.35291827730904 0.25000000000000 0.02244118068311 32.065 2 S 0.64708172269096 0.75000000000000 0.97755881931689 32.065 3 S 0.14708172269096 0.75000000000000 0.52244118068311 32.065 4 S 0.85291827730904 0.25000000000000 0.47755881931689 32.065 5 Sn 0.61828888165873 0.25000000000000 0.39324191156529 118.710 6 Sn 0.38171111834127 0.75000000000000 0.60675808843471 118.710 7 Sn 0.88171111834127 0.75000000000000 0.89324191156529 118.710 8 Sn 0.11828888165873 0.25000000000000 0.10675808843471 118.710 -------------------------------- supercell --------------------------------- Lattice vectors: a 22.188495240000002 0.000000000000000 0.000000000000000 b 0.000000000000000 11.938454970000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.655760940000000 Atomic positions (fractional): 1 S 0.17645913865452 0.08333333333333 0.00748039356104 32.065 > 1 2 S 0.67645913865452 0.08333333333333 0.00748039356104 32.065 > 1 3 S 0.17645913865452 0.41666666666667 0.00748039356104 32.065 > 1 4 S 0.67645913865452 0.41666666666667 0.00748039356104 32.065 > 1 5 S 0.17645913865452 0.75000000000000 0.00748039356104 32.065 > 1 6 S 0.67645913865452 0.75000000000000 0.00748039356104 32.065 > 1 7 S 0.17645913865452 0.08333333333333 0.34081372689437 32.065 > 1 8 S 0.67645913865452 0.08333333333333 0.34081372689437 32.065 > 1 9 S 0.17645913865452 0.41666666666667 0.34081372689437 32.065 > 1 10 S 0.67645913865452 0.41666666666667 0.34081372689437 32.065 > 1 11 S 0.17645913865452 0.75000000000000 0.34081372689437 32.065 > 1 12 S 0.67645913865452 0.75000000000000 0.34081372689437 32.065 > 1 13 S 0.17645913865452 0.08333333333333 0.67414706022770 32.065 > 1 14 S 0.67645913865452 0.08333333333333 0.67414706022770 32.065 > 1 15 S 0.17645913865452 0.41666666666667 0.67414706022770 32.065 > 1 16 S 0.67645913865452 0.41666666666667 0.67414706022770 32.065 > 1 17 S 0.17645913865452 0.75000000000000 0.67414706022770 32.065 > 1 18 S 0.67645913865452 0.75000000000000 0.67414706022770 32.065 > 1 19 S 0.32354086134548 0.25000000000000 0.32585293977230 32.065 > 19 20 S 0.82354086134548 0.25000000000000 0.32585293977230 32.065 > 19 21 S 0.32354086134548 0.58333333333333 0.32585293977230 32.065 > 19 22 S 0.82354086134548 0.58333333333333 0.32585293977230 32.065 > 19 23 S 0.32354086134548 0.91666666666667 0.32585293977230 32.065 > 19 24 S 0.82354086134548 0.91666666666667 0.32585293977230 32.065 > 19 25 S 0.32354086134548 0.25000000000000 0.65918627310563 32.065 > 19 26 S 0.82354086134548 0.25000000000000 0.65918627310563 32.065 > 19 27 S 0.32354086134548 0.58333333333333 0.65918627310563 32.065 > 19 28 S 0.82354086134548 0.58333333333333 0.65918627310563 32.065 > 19 29 S 0.32354086134548 0.91666666666667 0.65918627310563 32.065 > 19 30 S 0.82354086134548 0.91666666666667 0.65918627310563 32.065 > 19 31 S 0.32354086134548 0.25000000000000 0.99251960643896 32.065 > 19 32 S 0.82354086134548 0.25000000000000 0.99251960643896 32.065 > 19 33 S 0.32354086134548 0.58333333333333 0.99251960643896 32.065 > 19 34 S 0.82354086134548 0.58333333333333 0.99251960643896 32.065 > 19 35 S 0.32354086134548 0.91666666666667 0.99251960643896 32.065 > 19 36 S 0.82354086134548 0.91666666666667 0.99251960643896 32.065 > 19 37 S 0.07354086134548 0.25000000000000 0.17414706022770 32.065 > 37 38 S 0.57354086134548 0.25000000000000 0.17414706022770 32.065 > 37 39 S 0.07354086134548 0.58333333333333 0.17414706022770 32.065 > 37 40 S 0.57354086134548 0.58333333333333 0.17414706022770 32.065 > 37 41 S 0.07354086134548 0.91666666666667 0.17414706022770 32.065 > 37 42 S 0.57354086134548 0.91666666666667 0.17414706022770 32.065 > 37 43 S 0.07354086134548 0.25000000000000 0.50748039356104 32.065 > 37 44 S 0.57354086134548 0.25000000000000 0.50748039356104 32.065 > 37 45 S 0.07354086134548 0.58333333333333 0.50748039356104 32.065 > 37 46 S 0.57354086134548 0.58333333333333 0.50748039356104 32.065 > 37 47 S 0.07354086134548 0.91666666666667 0.50748039356104 32.065 > 37 48 S 0.57354086134548 0.91666666666667 0.50748039356104 32.065 > 37 49 S 0.07354086134548 0.25000000000000 0.84081372689437 32.065 > 37 50 S 0.57354086134548 0.25000000000000 0.84081372689437 32.065 > 37 51 S 0.07354086134548 0.58333333333333 0.84081372689437 32.065 > 37 52 S 0.57354086134548 0.58333333333333 0.84081372689437 32.065 > 37 53 S 0.07354086134548 0.91666666666667 0.84081372689437 32.065 > 37 54 S 0.57354086134548 0.91666666666667 0.84081372689437 32.065 > 37 55 S 0.42645913865452 0.08333333333333 0.15918627310563 32.065 > 55 56 S 0.92645913865452 0.08333333333333 0.15918627310563 32.065 > 55 57 S 0.42645913865452 0.41666666666667 0.15918627310563 32.065 > 55 58 S 0.92645913865452 0.41666666666667 0.15918627310563 32.065 > 55 59 S 0.42645913865452 0.75000000000000 0.15918627310563 32.065 > 55 60 S 0.92645913865452 0.75000000000000 0.15918627310563 32.065 > 55 61 S 0.42645913865452 0.08333333333333 0.49251960643896 32.065 > 55 62 S 0.92645913865452 0.08333333333333 0.49251960643896 32.065 > 55 63 S 0.42645913865452 0.41666666666667 0.49251960643896 32.065 > 55 64 S 0.92645913865452 0.41666666666667 0.49251960643896 32.065 > 55 65 S 0.42645913865452 0.75000000000000 0.49251960643896 32.065 > 55 66 S 0.92645913865452 0.75000000000000 0.49251960643896 32.065 > 55 67 S 0.42645913865452 0.08333333333333 0.82585293977230 32.065 > 55 68 S 0.92645913865452 0.08333333333333 0.82585293977230 32.065 > 55 69 S 0.42645913865452 0.41666666666667 0.82585293977230 32.065 > 55 70 S 0.92645913865452 0.41666666666667 0.82585293977230 32.065 > 55 71 S 0.42645913865452 0.75000000000000 0.82585293977230 32.065 > 55 72 S 0.92645913865452 0.75000000000000 0.82585293977230 32.065 > 55 73 Sn 0.30914444082936 0.08333333333333 0.13108063718843 118.710 > 73 74 Sn 0.80914444082936 0.08333333333333 0.13108063718843 118.710 > 73 75 Sn 0.30914444082936 0.41666666666667 0.13108063718843 118.710 > 73 76 Sn 0.80914444082936 0.41666666666667 0.13108063718843 118.710 > 73 77 Sn 0.30914444082936 0.75000000000000 0.13108063718843 118.710 > 73 78 Sn 0.80914444082936 0.75000000000000 0.13108063718843 118.710 > 73 79 Sn 0.30914444082936 0.08333333333333 0.46441397052176 118.710 > 73 80 Sn 0.80914444082936 0.08333333333333 0.46441397052176 118.710 > 73 81 Sn 0.30914444082936 0.41666666666667 0.46441397052176 118.710 > 73 82 Sn 0.80914444082936 0.41666666666667 0.46441397052176 118.710 > 73 83 Sn 0.30914444082936 0.75000000000000 0.46441397052176 118.710 > 73 84 Sn 0.80914444082936 0.75000000000000 0.46441397052176 118.710 > 73 85 Sn 0.30914444082936 0.08333333333333 0.79774730385510 118.710 > 73 86 Sn 0.80914444082936 0.08333333333333 0.79774730385510 118.710 > 73 87 Sn 0.30914444082936 0.41666666666667 0.79774730385510 118.710 > 73 88 Sn 0.80914444082936 0.41666666666667 0.79774730385510 118.710 > 73 89 Sn 0.30914444082936 0.75000000000000 0.79774730385510 118.710 > 73 90 Sn 0.80914444082936 0.75000000000000 0.79774730385510 118.710 > 73 91 Sn 0.19085555917063 0.25000000000000 0.20225269614490 118.710 > 91 92 Sn 0.69085555917064 0.25000000000000 0.20225269614490 118.710 > 91 93 Sn 0.19085555917063 0.58333333333333 0.20225269614490 118.710 > 91 94 Sn 0.69085555917064 0.58333333333333 0.20225269614490 118.710 > 91 95 Sn 0.19085555917063 0.91666666666667 0.20225269614490 118.710 > 91 96 Sn 0.69085555917064 0.91666666666667 0.20225269614490 118.710 > 91 97 Sn 0.19085555917063 0.25000000000000 0.53558602947824 118.710 > 91 98 Sn 0.69085555917064 0.25000000000000 0.53558602947824 118.710 > 91 99 Sn 0.19085555917063 0.58333333333333 0.53558602947824 118.710 > 91 100 Sn 0.69085555917064 0.58333333333333 0.53558602947824 118.710 > 91 101 Sn 0.19085555917063 0.91666666666667 0.53558602947824 118.710 > 91 102 Sn 0.69085555917064 0.91666666666667 0.53558602947824 118.710 > 91 103 Sn 0.19085555917063 0.25000000000000 0.86891936281157 118.710 > 91 104 Sn 0.69085555917064 0.25000000000000 0.86891936281157 118.710 > 91 105 Sn 0.19085555917063 0.58333333333333 0.86891936281157 118.710 > 91 106 Sn 0.69085555917064 0.58333333333333 0.86891936281157 118.710 > 91 107 Sn 0.19085555917063 0.91666666666667 0.86891936281157 118.710 > 91 108 Sn 0.69085555917064 0.91666666666667 0.86891936281157 118.710 > 91 109 Sn 0.44085555917064 0.25000000000000 0.29774730385510 118.710 > 109 110 Sn 0.94085555917064 0.25000000000000 0.29774730385510 118.710 > 109 111 Sn 0.44085555917064 0.58333333333333 0.29774730385510 118.710 > 109 112 Sn 0.94085555917064 0.58333333333333 0.29774730385510 118.710 > 109 113 Sn 0.44085555917064 0.91666666666667 0.29774730385510 118.710 > 109 114 Sn 0.94085555917064 0.91666666666667 0.29774730385510 118.710 > 109 115 Sn 0.44085555917064 0.25000000000000 0.63108063718843 118.710 > 109 116 Sn 0.94085555917064 0.25000000000000 0.63108063718843 118.710 > 109 117 Sn 0.44085555917064 0.58333333333333 0.63108063718843 118.710 > 109 118 Sn 0.94085555917064 0.58333333333333 0.63108063718843 118.710 > 109 119 Sn 0.44085555917064 0.91666666666667 0.63108063718843 118.710 > 109 120 Sn 0.94085555917064 0.91666666666667 0.63108063718843 118.710 > 109 121 Sn 0.44085555917064 0.25000000000000 0.96441397052176 118.710 > 109 122 Sn 0.94085555917064 0.25000000000000 0.96441397052176 118.710 > 109 123 Sn 0.44085555917064 0.58333333333333 0.96441397052176 118.710 > 109 124 Sn 0.94085555917064 0.58333333333333 0.96441397052176 118.710 > 109 125 Sn 0.44085555917064 0.91666666666667 0.96441397052176 118.710 > 109 126 Sn 0.94085555917064 0.91666666666667 0.96441397052176 118.710 > 109 127 Sn 0.05914444082936 0.08333333333333 0.03558602947824 118.710 > 127 128 Sn 0.55914444082936 0.08333333333333 0.03558602947824 118.710 > 127 129 Sn 0.05914444082936 0.41666666666667 0.03558602947824 118.710 > 127 130 Sn 0.55914444082936 0.41666666666667 0.03558602947824 118.710 > 127 131 Sn 0.05914444082936 0.75000000000000 0.03558602947824 118.710 > 127 132 Sn 0.55914444082936 0.75000000000000 0.03558602947824 118.710 > 127 133 Sn 0.05914444082936 0.08333333333333 0.36891936281157 118.710 > 127 134 Sn 0.55914444082936 0.08333333333333 0.36891936281157 118.710 > 127 135 Sn 0.05914444082936 0.41666666666667 0.36891936281157 118.710 > 127 136 Sn 0.55914444082936 0.41666666666667 0.36891936281157 118.710 > 127 137 Sn 0.05914444082936 0.75000000000000 0.36891936281157 118.710 > 127 138 Sn 0.55914444082936 0.75000000000000 0.36891936281157 118.710 > 127 139 Sn 0.05914444082936 0.08333333333333 0.70225269614490 118.710 > 127 140 Sn 0.55914444082936 0.08333333333333 0.70225269614490 118.710 > 127 141 Sn 0.05914444082936 0.41666666666667 0.70225269614490 118.710 > 127 142 Sn 0.55914444082936 0.41666666666667 0.70225269614490 118.710 > 127 143 Sn 0.05914444082936 0.75000000000000 0.70225269614490 118.710 > 127 144 Sn 0.55914444082936 0.75000000000000 0.70225269614490 118.710 > 127 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 22.6261191 0.0000000 0.0000000 0.0000000 18.6504463 0.0000000 0.0000000 0.0000000 18.5222522 -------------------------- Born effective charges -------------------------- 1 S -4.1300497 0.0000000 0.9468041 0.0000000 -4.3326779 0.0000000 0.4388282 0.0000000 -3.4835179 2 S -4.1300497 0.0000000 0.9468041 0.0000000 -4.3326779 0.0000000 0.4388282 0.0000000 -3.4835179 3 S -4.1300497 0.0000000 -0.9468041 0.0000000 -4.3326779 0.0000000 -0.4388282 0.0000000 -3.4835179 4 S -4.1300497 0.0000000 -0.9468041 0.0000000 -4.3326779 0.0000000 -0.4388282 0.0000000 -3.4835179 5 Sn 4.1300497 0.0000000 -0.3303360 0.0000000 4.3326779 0.0000000 0.5771781 0.0000000 3.4835179 6 Sn 4.1300497 0.0000000 -0.3303360 0.0000000 4.3326779 0.0000000 0.5771781 0.0000000 3.4835179 7 Sn 4.1300497 0.0000000 0.3303360 0.0000000 4.3326779 0.0000000 -0.5771781 0.0000000 3.4835179 8 Sn 4.1300497 0.0000000 0.3303360 0.0000000 4.3326779 0.0000000 -0.5771781 0.0000000 3.4835179 ---------------------------------------------------------------------------- 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[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 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 (yxy) 0.00000000 (yxy) 0.00000000 (yyx) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (zx) 0.00000000 (zx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 19:05:10]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 19:05:11]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 3 3] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 11.094247620000001 0.000000000000000 0.000000000000000 b 0.000000000000000 3.979484990000000 0.000000000000000 c 0.000000000000000 0.000000000000000 4.218586980000000 Atomic positions (fractional): 1 S 0.35291827730904 0.25000000000000 0.02244118068311 32.065 2 S 0.64708172269096 0.75000000000000 0.97755881931689 32.065 3 S 0.14708172269096 0.75000000000000 0.52244118068311 32.065 4 S 0.85291827730904 0.25000000000000 0.47755881931689 32.065 5 Sn 0.61828888165873 0.25000000000000 0.39324191156529 118.710 6 Sn 0.38171111834127 0.75000000000000 0.60675808843471 118.710 7 Sn 0.88171111834127 0.75000000000000 0.89324191156529 118.710 8 Sn 0.11828888165873 0.25000000000000 0.10675808843471 118.710 -------------------------------- supercell --------------------------------- Lattice vectors: a 22.188495240000002 0.000000000000000 0.000000000000000 b 0.000000000000000 11.938454970000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.655760940000000 Atomic positions (fractional): 1 S 0.17645913865452 0.08333333333333 0.00748039356104 32.065 > 1 2 S 0.67645913865452 0.08333333333333 0.00748039356104 32.065 > 1 3 S 0.17645913865452 0.41666666666667 0.00748039356104 32.065 > 1 4 S 0.67645913865452 0.41666666666667 0.00748039356104 32.065 > 1 5 S 0.17645913865452 0.75000000000000 0.00748039356104 32.065 > 1 6 S 0.67645913865452 0.75000000000000 0.00748039356104 32.065 > 1 7 S 0.17645913865452 0.08333333333333 0.34081372689437 32.065 > 1 8 S 0.67645913865452 0.08333333333333 0.34081372689437 32.065 > 1 9 S 0.17645913865452 0.41666666666667 0.34081372689437 32.065 > 1 10 S 0.67645913865452 0.41666666666667 0.34081372689437 32.065 > 1 11 S 0.17645913865452 0.75000000000000 0.34081372689437 32.065 > 1 12 S 0.67645913865452 0.75000000000000 0.34081372689437 32.065 > 1 13 S 0.17645913865452 0.08333333333333 0.67414706022770 32.065 > 1 14 S 0.67645913865452 0.08333333333333 0.67414706022770 32.065 > 1 15 S 0.17645913865452 0.41666666666667 0.67414706022770 32.065 > 1 16 S 0.67645913865452 0.41666666666667 0.67414706022770 32.065 > 1 17 S 0.17645913865452 0.75000000000000 0.67414706022770 32.065 > 1 18 S 0.67645913865452 0.75000000000000 0.67414706022770 32.065 > 1 19 S 0.32354086134548 0.25000000000000 0.32585293977230 32.065 > 19 20 S 0.82354086134548 0.25000000000000 0.32585293977230 32.065 > 19 21 S 0.32354086134548 0.58333333333333 0.32585293977230 32.065 > 19 22 S 0.82354086134548 0.58333333333333 0.32585293977230 32.065 > 19 23 S 0.32354086134548 0.91666666666667 0.32585293977230 32.065 > 19 24 S 0.82354086134548 0.91666666666667 0.32585293977230 32.065 > 19 25 S 0.32354086134548 0.25000000000000 0.65918627310563 32.065 > 19 26 S 0.82354086134548 0.25000000000000 0.65918627310563 32.065 > 19 27 S 0.32354086134548 0.58333333333333 0.65918627310563 32.065 > 19 28 S 0.82354086134548 0.58333333333333 0.65918627310563 32.065 > 19 29 S 0.32354086134548 0.91666666666667 0.65918627310563 32.065 > 19 30 S 0.82354086134548 0.91666666666667 0.65918627310563 32.065 > 19 31 S 0.32354086134548 0.25000000000000 0.99251960643896 32.065 > 19 32 S 0.82354086134548 0.25000000000000 0.99251960643896 32.065 > 19 33 S 0.32354086134548 0.58333333333333 0.99251960643896 32.065 > 19 34 S 0.82354086134548 0.58333333333333 0.99251960643896 32.065 > 19 35 S 0.32354086134548 0.91666666666667 0.99251960643896 32.065 > 19 36 S 0.82354086134548 0.91666666666667 0.99251960643896 32.065 > 19 37 S 0.07354086134548 0.25000000000000 0.17414706022770 32.065 > 37 38 S 0.57354086134548 0.25000000000000 0.17414706022770 32.065 > 37 39 S 0.07354086134548 0.58333333333333 0.17414706022770 32.065 > 37 40 S 0.57354086134548 0.58333333333333 0.17414706022770 32.065 > 37 41 S 0.07354086134548 0.91666666666667 0.17414706022770 32.065 > 37 42 S 0.57354086134548 0.91666666666667 0.17414706022770 32.065 > 37 43 S 0.07354086134548 0.25000000000000 0.50748039356104 32.065 > 37 44 S 0.57354086134548 0.25000000000000 0.50748039356104 32.065 > 37 45 S 0.07354086134548 0.58333333333333 0.50748039356104 32.065 > 37 46 S 0.57354086134548 0.58333333333333 0.50748039356104 32.065 > 37 47 S 0.07354086134548 0.91666666666667 0.50748039356104 32.065 > 37 48 S 0.57354086134548 0.91666666666667 0.50748039356104 32.065 > 37 49 S 0.07354086134548 0.25000000000000 0.84081372689437 32.065 > 37 50 S 0.57354086134548 0.25000000000000 0.84081372689437 32.065 > 37 51 S 0.07354086134548 0.58333333333333 0.84081372689437 32.065 > 37 52 S 0.57354086134548 0.58333333333333 0.84081372689437 32.065 > 37 53 S 0.07354086134548 0.91666666666667 0.84081372689437 32.065 > 37 54 S 0.57354086134548 0.91666666666667 0.84081372689437 32.065 > 37 55 S 0.42645913865452 0.08333333333333 0.15918627310563 32.065 > 55 56 S 0.92645913865452 0.08333333333333 0.15918627310563 32.065 > 55 57 S 0.42645913865452 0.41666666666667 0.15918627310563 32.065 > 55 58 S 0.92645913865452 0.41666666666667 0.15918627310563 32.065 > 55 59 S 0.42645913865452 0.75000000000000 0.15918627310563 32.065 > 55 60 S 0.92645913865452 0.75000000000000 0.15918627310563 32.065 > 55 61 S 0.42645913865452 0.08333333333333 0.49251960643896 32.065 > 55 62 S 0.92645913865452 0.08333333333333 0.49251960643896 32.065 > 55 63 S 0.42645913865452 0.41666666666667 0.49251960643896 32.065 > 55 64 S 0.92645913865452 0.41666666666667 0.49251960643896 32.065 > 55 65 S 0.42645913865452 0.75000000000000 0.49251960643896 32.065 > 55 66 S 0.92645913865452 0.75000000000000 0.49251960643896 32.065 > 55 67 S 0.42645913865452 0.08333333333333 0.82585293977230 32.065 > 55 68 S 0.92645913865452 0.08333333333333 0.82585293977230 32.065 > 55 69 S 0.42645913865452 0.41666666666667 0.82585293977230 32.065 > 55 70 S 0.92645913865452 0.41666666666667 0.82585293977230 32.065 > 55 71 S 0.42645913865452 0.75000000000000 0.82585293977230 32.065 > 55 72 S 0.92645913865452 0.75000000000000 0.82585293977230 32.065 > 55 73 Sn 0.30914444082936 0.08333333333333 0.13108063718843 118.710 > 73 74 Sn 0.80914444082936 0.08333333333333 0.13108063718843 118.710 > 73 75 Sn 0.30914444082936 0.41666666666667 0.13108063718843 118.710 > 73 76 Sn 0.80914444082936 0.41666666666667 0.13108063718843 118.710 > 73 77 Sn 0.30914444082936 0.75000000000000 0.13108063718843 118.710 > 73 78 Sn 0.80914444082936 0.75000000000000 0.13108063718843 118.710 > 73 79 Sn 0.30914444082936 0.08333333333333 0.46441397052176 118.710 > 73 80 Sn 0.80914444082936 0.08333333333333 0.46441397052176 118.710 > 73 81 Sn 0.30914444082936 0.41666666666667 0.46441397052176 118.710 > 73 82 Sn 0.80914444082936 0.41666666666667 0.46441397052176 118.710 > 73 83 Sn 0.30914444082936 0.75000000000000 0.46441397052176 118.710 > 73 84 Sn 0.80914444082936 0.75000000000000 0.46441397052176 118.710 > 73 85 Sn 0.30914444082936 0.08333333333333 0.79774730385510 118.710 > 73 86 Sn 0.80914444082936 0.08333333333333 0.79774730385510 118.710 > 73 87 Sn 0.30914444082936 0.41666666666667 0.79774730385510 118.710 > 73 88 Sn 0.80914444082936 0.41666666666667 0.79774730385510 118.710 > 73 89 Sn 0.30914444082936 0.75000000000000 0.79774730385510 118.710 > 73 90 Sn 0.80914444082936 0.75000000000000 0.79774730385510 118.710 > 73 91 Sn 0.19085555917063 0.25000000000000 0.20225269614490 118.710 > 91 92 Sn 0.69085555917064 0.25000000000000 0.20225269614490 118.710 > 91 93 Sn 0.19085555917063 0.58333333333333 0.20225269614490 118.710 > 91 94 Sn 0.69085555917064 0.58333333333333 0.20225269614490 118.710 > 91 95 Sn 0.19085555917063 0.91666666666667 0.20225269614490 118.710 > 91 96 Sn 0.69085555917064 0.91666666666667 0.20225269614490 118.710 > 91 97 Sn 0.19085555917063 0.25000000000000 0.53558602947824 118.710 > 91 98 Sn 0.69085555917064 0.25000000000000 0.53558602947824 118.710 > 91 99 Sn 0.19085555917063 0.58333333333333 0.53558602947824 118.710 > 91 100 Sn 0.69085555917064 0.58333333333333 0.53558602947824 118.710 > 91 101 Sn 0.19085555917063 0.91666666666667 0.53558602947824 118.710 > 91 102 Sn 0.69085555917064 0.91666666666667 0.53558602947824 118.710 > 91 103 Sn 0.19085555917063 0.25000000000000 0.86891936281157 118.710 > 91 104 Sn 0.69085555917064 0.25000000000000 0.86891936281157 118.710 > 91 105 Sn 0.19085555917063 0.58333333333333 0.86891936281157 118.710 > 91 106 Sn 0.69085555917064 0.58333333333333 0.86891936281157 118.710 > 91 107 Sn 0.19085555917063 0.91666666666667 0.86891936281157 118.710 > 91 108 Sn 0.69085555917064 0.91666666666667 0.86891936281157 118.710 > 91 109 Sn 0.44085555917064 0.25000000000000 0.29774730385510 118.710 > 109 110 Sn 0.94085555917064 0.25000000000000 0.29774730385510 118.710 > 109 111 Sn 0.44085555917064 0.58333333333333 0.29774730385510 118.710 > 109 112 Sn 0.94085555917064 0.58333333333333 0.29774730385510 118.710 > 109 113 Sn 0.44085555917064 0.91666666666667 0.29774730385510 118.710 > 109 114 Sn 0.94085555917064 0.91666666666667 0.29774730385510 118.710 > 109 115 Sn 0.44085555917064 0.25000000000000 0.63108063718843 118.710 > 109 116 Sn 0.94085555917064 0.25000000000000 0.63108063718843 118.710 > 109 117 Sn 0.44085555917064 0.58333333333333 0.63108063718843 118.710 > 109 118 Sn 0.94085555917064 0.58333333333333 0.63108063718843 118.710 > 109 119 Sn 0.44085555917064 0.91666666666667 0.63108063718843 118.710 > 109 120 Sn 0.94085555917064 0.91666666666667 0.63108063718843 118.710 > 109 121 Sn 0.44085555917064 0.25000000000000 0.96441397052176 118.710 > 109 122 Sn 0.94085555917064 0.25000000000000 0.96441397052176 118.710 > 109 123 Sn 0.44085555917064 0.58333333333333 0.96441397052176 118.710 > 109 124 Sn 0.94085555917064 0.58333333333333 0.96441397052176 118.710 > 109 125 Sn 0.44085555917064 0.91666666666667 0.96441397052176 118.710 > 109 126 Sn 0.94085555917064 0.91666666666667 0.96441397052176 118.710 > 109 127 Sn 0.05914444082936 0.08333333333333 0.03558602947824 118.710 > 127 128 Sn 0.55914444082936 0.08333333333333 0.03558602947824 118.710 > 127 129 Sn 0.05914444082936 0.41666666666667 0.03558602947824 118.710 > 127 130 Sn 0.55914444082936 0.41666666666667 0.03558602947824 118.710 > 127 131 Sn 0.05914444082936 0.75000000000000 0.03558602947824 118.710 > 127 132 Sn 0.55914444082936 0.75000000000000 0.03558602947824 118.710 > 127 133 Sn 0.05914444082936 0.08333333333333 0.36891936281157 118.710 > 127 134 Sn 0.55914444082936 0.08333333333333 0.36891936281157 118.710 > 127 135 Sn 0.05914444082936 0.41666666666667 0.36891936281157 118.710 > 127 136 Sn 0.55914444082936 0.41666666666667 0.36891936281157 118.710 > 127 137 Sn 0.05914444082936 0.75000000000000 0.36891936281157 118.710 > 127 138 Sn 0.55914444082936 0.75000000000000 0.36891936281157 118.710 > 127 139 Sn 0.05914444082936 0.08333333333333 0.70225269614490 118.710 > 127 140 Sn 0.55914444082936 0.08333333333333 0.70225269614490 118.710 > 127 141 Sn 0.05914444082936 0.41666666666667 0.70225269614490 118.710 > 127 142 Sn 0.55914444082936 0.41666666666667 0.70225269614490 118.710 > 127 143 Sn 0.05914444082936 0.75000000000000 0.70225269614490 118.710 > 127 144 Sn 0.55914444082936 0.75000000000000 0.70225269614490 118.710 > 127 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 22.6261191 0.0000000 0.0000000 0.0000000 18.6504463 0.0000000 0.0000000 0.0000000 18.5222522 -------------------------- Born effective charges -------------------------- 1 S -4.1300497 0.0000000 0.9468041 0.0000000 -4.3326779 0.0000000 0.4388282 0.0000000 -3.4835179 2 S -4.1300497 0.0000000 0.9468041 0.0000000 -4.3326779 0.0000000 0.4388282 0.0000000 -3.4835179 3 S -4.1300497 0.0000000 -0.9468041 0.0000000 -4.3326779 0.0000000 -0.4388282 0.0000000 -3.4835179 4 S -4.1300497 0.0000000 -0.9468041 0.0000000 -4.3326779 0.0000000 -0.4388282 0.0000000 -3.4835179 5 Sn 4.1300497 0.0000000 -0.3303360 0.0000000 4.3326779 0.0000000 0.5771781 0.0000000 3.4835179 6 Sn 4.1300497 0.0000000 -0.3303360 0.0000000 4.3326779 0.0000000 0.5771781 0.0000000 3.4835179 7 Sn 4.1300497 0.0000000 0.3303360 0.0000000 4.3326779 0.0000000 -0.5771781 0.0000000 3.4835179 8 Sn 4.1300497 0.0000000 0.3303360 0.0000000 4.3326779 0.0000000 -0.5771781 0.0000000 3.4835179 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (yxy) 0.00000000 (yxy) 0.00000000 (yyx) Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- 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 ... [ 5 13 12 ] 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: 0.73, Number of G-points: 299, Lambda: 0.34 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/147) ======================= 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 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 147 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 1.166 ( 0.000 0.000 0.000) 0.000 1.478 ( 0.000 0.000 0.000) 0.000 1.630 ( 0.000 0.000 0.000) 0.000 1.945 ( 0.000 0.000 0.000) 0.000 1.986 ( 0.000 0.000 0.000) 0.000 2.002 ( 0.000 0.000 0.000) 0.000 2.347 ( 0.000 0.000 0.000) 0.000 2.747 ( 0.000 0.000 0.000) 0.000 2.774 ( 0.000 0.000 0.000) 0.000 4.093 ( 0.000 0.000 0.000) 0.000 4.787 ( 0.000 0.000 0.000) 0.000 5.116 ( 0.000 0.000 0.000) 0.000 5.461 ( 0.000 0.000 0.000) 0.000 5.602 ( 0.000 0.000 0.000) 0.000 5.681 ( 0.000 0.000 0.000) 0.000 6.134 ( 0.000 0.000 0.000) 0.000 6.272 ( 0.000 0.000 0.000) 0.000 6.506 ( 0.000 0.000 0.000) 0.000 6.584 ( 0.000 0.000 0.000) 0.000 6.618 ( 0.000 0.000 0.000) 0.000 8.300 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/147) ======================= q-point: ( 0.20 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 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.385 ( 20.451 0.000 0.000) 20.451 0.403 ( 21.707 0.000 0.000) 21.707 0.623 ( 33.103 0.000 0.000) 33.103 1.124 ( -4.714 0.000 0.000) 4.714 1.336 ( -11.856 0.000 0.000) 11.856 1.727 ( 6.865 0.000 0.000) 6.865 1.891 ( -10.427 0.000 0.000) 10.427 1.982 ( -2.204 0.000 0.000) 2.204 1.988 ( 3.997 0.000 0.000) 3.997 2.303 ( -4.475 0.000 0.000) 4.475 2.746 ( 0.022 0.000 0.000) 0.022 2.775 ( -0.099 0.000 0.000) 0.099 4.161 ( 7.145 0.000 0.000) 7.145 4.715 ( -7.534 0.000 0.000) 7.534 5.157 ( 4.478 0.000 0.000) 4.478 5.548 ( -5.682 0.000 0.000) 5.682 5.739 ( 5.852 0.000 0.000) 5.852 6.099 ( -3.808 0.000 0.000) 3.808 6.257 ( 3.343 0.000 0.000) 3.343 6.474 ( -2.873 0.000 0.000) 2.873 6.622 ( 3.259 0.000 0.000) 3.259 6.643 ( 2.347 0.000 0.000) 2.347 7.866 ( 12.248 0.000 0.000) 12.248 8.314 ( 0.666 0.000 0.000) 0.666 ======================= Grid point 2 (3/147) ======================= q-point: ( 0.40 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 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.722 ( 16.590 0.000 0.000) 16.590 0.773 ( 19.120 0.000 0.000) 19.120 0.968 ( -9.568 0.000 0.000) 9.568 1.087 ( -15.682 0.000 0.000) 15.682 1.192 ( 26.299 0.000 0.000) 26.299 1.617 ( -19.739 0.000 0.000) 19.739 1.840 ( 5.536 0.000 0.000) 5.536 1.925 ( -3.964 0.000 0.000) 3.964 2.085 ( 6.372 0.000 0.000) 6.372 2.203 ( -6.320 0.000 0.000) 6.320 2.753 ( 0.682 0.000 0.000) 0.682 2.767 ( -0.736 0.000 0.000) 0.736 4.332 ( 11.161 0.000 0.000) 11.161 4.539 ( -11.244 0.000 0.000) 11.244 5.269 ( 7.625 0.000 0.000) 7.625 5.417 ( -8.273 0.000 0.000) 8.273 5.867 ( 7.813 0.000 0.000) 7.813 6.002 ( -6.724 0.000 0.000) 6.724 6.331 ( 4.514 0.000 0.000) 4.514 6.410 ( -4.123 0.000 0.000) 4.123 6.674 ( 1.961 0.000 0.000) 1.961 6.681 ( 1.219 0.000 0.000) 1.219 8.113 ( 13.017 0.000 0.000) 13.017 8.283 ( -5.192 0.000 0.000) 5.192 ======================= Grid point 5 (4/147) ======================= q-point: ( 0.00 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.402 ( 0.000 20.975 0.000) 20.975 0.427 ( 0.000 21.717 0.000) 21.717 0.730 ( 0.000 37.206 0.000) 37.206 1.198 ( 0.000 3.326 0.000) 3.326 1.486 ( 0.000 -9.195 0.000) 9.195 1.545 ( 0.000 6.113 0.000) 6.113 1.946 ( 0.000 0.197 0.000) 0.197 2.123 ( 0.000 11.775 0.000) 11.775 2.177 ( 0.000 10.858 0.000) 10.858 2.371 ( 0.000 5.936 0.000) 5.936 2.742 ( 0.000 -1.356 0.000) 1.356 2.755 ( 0.000 0.733 0.000) 0.733 5.014 ( 0.000 19.636 0.000) 19.636 5.235 ( 0.000 13.457 0.000) 13.457 5.462 ( 0.000 0.252 0.000) 0.252 5.635 ( 0.000 3.305 0.000) 3.305 5.690 ( 0.000 0.893 0.000) 0.893 6.190 ( 0.000 5.391 0.000) 5.391 6.284 ( 0.000 1.448 0.000) 1.448 6.504 ( 0.000 -0.162 0.000) 0.162 6.592 ( 0.000 0.936 0.000) 0.936 6.607 ( 0.000 -1.119 0.000) 1.119 7.428 ( 0.000 3.644 0.000) 3.644 8.270 ( 0.000 -3.007 0.000) 3.007 ======================= Grid point 6 (5/147) ======================= q-point: ( 0.20 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.500 ( 11.994 12.771 0.000) 17.520 0.542 ( 10.814 14.156 0.000) 17.814 0.972 ( 19.999 27.160 0.000) 33.729 1.076 ( -7.480 2.096 0.000) 7.768 1.310 ( -12.596 -3.287 0.000) 13.018 1.654 ( 4.688 0.753 0.000) 4.748 1.982 ( 3.363 -0.068 0.000) 3.364 2.116 ( -1.116 11.732 0.000) 11.785 2.139 ( -4.051 14.542 0.000) 15.095 2.305 ( -6.305 3.051 0.000) 7.005 2.719 ( -1.937 0.430 0.000) 1.984 2.745 ( 0.021 -0.987 0.000) 0.987 4.921 ( -24.721 38.123 0.000) 45.437 4.961 ( -5.698 21.793 0.000) 22.526 5.260 ( 3.232 10.969 0.000) 11.435 5.607 ( -5.097 5.001 0.000) 7.141 5.751 ( 6.029 1.528 0.000) 6.220 6.103 ( -4.402 3.065 0.000) 5.364 6.299 ( 2.309 2.615 0.000) 3.489 6.480 ( -2.325 0.470 0.000) 2.372 6.629 ( 3.412 0.900 0.000) 3.528 6.683 ( 2.672 2.975 0.000) 3.999 7.699 ( 19.444 -9.704 0.000) 21.731 8.276 ( -0.107 -3.688 0.000) 3.690 ======================= Grid point 7 (6/147) ======================= q-point: ( 0.40 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.750 ( 10.984 4.361 0.000) 11.818 0.769 ( 15.852 1.871 0.000) 15.962 0.926 ( -7.587 -0.309 0.000) 7.594 1.060 ( -14.990 -1.684 0.000) 15.084 1.375 ( 20.215 17.023 0.000) 26.428 1.643 ( -7.752 5.848 0.000) 9.710 2.052 ( 2.805 4.229 0.000) 5.075 2.066 ( -2.318 17.639 0.000) 17.791 2.093 ( 0.646 8.052 0.000) 8.078 2.183 ( -6.629 -1.236 0.000) 6.743 2.713 ( 0.925 -0.915 0.000) 1.301 2.735 ( -1.132 -0.906 0.000) 1.450 4.748 ( 0.791 32.435 0.000) 32.445 4.836 ( -7.159 25.732 0.000) 26.709 5.353 ( 6.702 8.368 0.000) 10.721 5.486 ( -7.643 6.595 0.000) 10.095 5.879 ( 7.581 1.866 0.000) 7.807 6.008 ( -6.384 1.907 0.000) 6.663 6.358 ( 3.819 2.004 0.000) 4.313 6.426 ( -3.564 1.257 0.000) 3.779 6.689 ( 2.603 1.660 0.000) 3.087 6.710 ( 0.319 2.916 0.000) 2.933 8.024 ( 15.548 -7.746 0.000) 17.371 8.226 ( -6.528 -5.376 0.000) 8.457 ======================= Grid point 10 (7/147) ======================= q-point: ( 0.00 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.807 ( 0.000 20.678 0.000) 20.678 0.832 ( 0.000 19.977 0.000) 19.977 1.276 ( 0.000 6.969 0.000) 6.969 1.363 ( 0.000 -2.932 0.000) 2.932 1.443 ( 0.000 33.918 0.000) 33.918 1.675 ( 0.000 6.507 0.000) 6.507 1.958 ( 0.000 1.220 0.000) 1.220 2.231 ( 0.000 -0.888 0.000) 0.888 2.421 ( 0.000 18.118 0.000) 18.118 2.673 ( 0.000 20.469 0.000) 20.469 2.771 ( 0.000 0.798 0.000) 0.798 2.795 ( 0.000 7.737 0.000) 7.737 5.371 ( 0.000 17.314 0.000) 17.314 5.473 ( 0.000 0.898 0.000) 0.898 5.672 ( 0.000 28.151 0.000) 28.151 5.713 ( 0.000 1.510 0.000) 1.510 5.725 ( 0.000 5.731 0.000) 5.731 6.293 ( 0.000 3.807 0.000) 3.807 6.368 ( 0.000 8.440 0.000) 8.440 6.499 ( 0.000 -0.319 0.000) 0.319 6.578 ( 0.000 -1.852 0.000) 1.852 6.626 ( 0.000 2.872 0.000) 2.872 7.517 ( 0.000 5.026 0.000) 5.026 8.193 ( 0.000 -4.789 0.000) 4.789 ======================= Grid point 11 (8/147) ======================= q-point: ( 0.20 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.819 ( 2.311 18.487 0.000) 18.631 0.862 ( 3.063 17.797 0.000) 18.059 1.184 ( -9.147 8.386 0.000) 12.409 1.262 ( -9.219 -0.110 0.000) 9.220 1.552 ( 11.206 30.434 0.000) 32.431 1.735 ( 4.808 5.517 0.000) 7.318 1.989 ( 3.117 1.080 0.000) 3.299 2.219 ( -1.341 -0.215 0.000) 1.358 2.394 ( -2.363 15.661 0.000) 15.838 2.588 ( -7.796 19.733 0.000) 21.217 2.764 ( -0.259 4.281 0.000) 4.288 2.812 ( 0.627 8.947 0.000) 8.969 5.369 ( -7.573 12.860 0.000) 14.924 5.373 ( -0.431 18.791 0.000) 18.796 5.569 ( -4.555 15.794 0.000) 16.438 5.698 ( -3.044 4.805 0.000) 5.688 5.844 ( 8.336 11.814 0.000) 14.459 6.244 ( -4.944 9.771 0.000) 10.951 6.344 ( 0.805 2.648 0.000) 2.768 6.485 ( -1.585 -0.071 0.000) 1.586 6.665 ( 3.885 3.052 0.000) 4.940 6.716 ( 7.646 0.296 0.000) 7.652 7.612 ( 11.390 0.061 0.000) 11.390 8.184 ( -1.565 -5.463 0.000) 5.683 ======================= Grid point 12 (9/147) ======================= q-point: ( 0.40 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.903 ( 6.385 11.718 0.000) 13.345 0.926 ( 3.538 13.297 0.000) 13.760 1.036 ( -5.635 10.633 0.000) 12.034 1.083 ( -9.489 4.908 0.000) 10.683 1.746 ( 7.668 18.689 0.000) 20.201 1.798 ( 1.204 8.023 0.000) 8.113 2.073 ( 6.380 2.815 0.000) 6.974 2.178 ( -3.831 1.688 0.000) 4.187 2.366 ( 0.191 15.114 0.000) 15.116 2.436 ( -7.610 19.325 0.000) 20.769 2.775 ( 1.426 7.688 0.000) 7.819 2.804 ( -1.378 8.808 0.000) 8.915 5.294 ( -0.334 21.762 0.000) 21.765 5.332 ( -3.461 22.469 0.000) 22.734 5.554 ( 2.551 10.364 0.000) 10.674 5.625 ( -4.541 6.791 0.000) 8.169 5.993 ( 8.103 11.619 0.000) 14.165 6.133 ( -7.203 11.294 0.000) 13.395 6.387 ( 3.244 1.043 0.000) 3.408 6.444 ( -2.851 0.488 0.000) 2.892 6.740 ( 3.707 3.556 0.000) 5.137 6.778 ( -0.010 3.524 0.000) 3.524 7.881 ( 15.638 -5.867 0.000) 16.702 8.103 ( -8.239 -6.580 0.000) 10.544 ======================= Grid point 15 (10/147) ======================= q-point: ( 0.00 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.191 ( 0.000 18.684 0.000) 18.684 1.192 ( 0.000 17.068 0.000) 17.068 1.376 ( 0.000 4.071 0.000) 4.071 1.409 ( 0.000 7.346 0.000) 7.346 1.788 ( 0.000 5.379 0.000) 5.379 1.998 ( 0.000 2.957 0.000) 2.957 2.077 ( 0.000 30.318 0.000) 30.318 2.219 ( 0.000 -0.059 0.000) 0.059 2.783 ( 0.000 0.579 0.000) 0.579 2.788 ( 0.000 19.030 0.000) 19.030 3.029 ( 0.000 15.396 0.000) 15.396 3.076 ( 0.000 20.551 0.000) 20.551 5.500 ( 0.000 2.109 0.000) 2.109 5.716 ( 0.000 18.139 0.000) 18.139 5.753 ( 0.000 2.773 0.000) 2.773 5.846 ( 0.000 6.531 0.000) 6.531 6.161 ( 0.000 19.431 0.000) 19.431 6.366 ( 0.000 4.084 0.000) 4.084 6.493 ( 0.000 -0.247 0.000) 0.247 6.537 ( 0.000 -2.327 0.000) 2.327 6.567 ( 0.000 11.410 0.000) 11.410 6.731 ( 0.000 9.138 0.000) 9.138 7.604 ( 0.000 3.518 0.000) 3.518 8.091 ( 0.000 -5.640 0.000) 5.640 ======================= Grid point 16 (11/147) ======================= q-point: ( 0.20 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.177 ( -0.920 18.005 0.000) 18.028 1.200 ( 0.790 16.574 0.000) 16.593 1.324 ( -4.856 6.268 0.000) 7.929 1.362 ( -4.680 9.559 0.000) 10.643 1.835 ( 4.410 4.828 0.000) 6.539 2.000 ( -0.168 5.240 0.000) 5.243 2.139 ( 5.884 23.842 0.000) 24.558 2.224 ( 0.521 0.783 0.000) 0.941 2.652 ( -4.756 9.940 0.000) 11.019 2.918 ( 5.886 12.561 0.000) 13.872 2.957 ( -6.616 18.349 0.000) 19.506 3.085 ( -0.240 17.750 0.000) 17.751 5.519 ( 2.061 4.499 0.000) 4.949 5.716 ( -1.976 11.460 0.000) 11.629 5.730 ( -0.257 10.547 0.000) 10.550 5.827 ( -1.938 8.166 0.000) 8.393 6.201 ( 3.922 17.840 0.000) 18.266 6.370 ( 1.069 3.539 0.000) 3.697 6.454 ( -4.052 6.755 0.000) 7.877 6.481 ( -1.245 -0.175 0.000) 1.258 6.727 ( 9.666 2.498 0.000) 9.984 6.765 ( 3.420 8.201 0.000) 8.885 7.648 ( 5.640 2.459 0.000) 6.153 8.075 ( -2.259 -5.756 0.000) 6.184 ======================= Grid point 17 (12/147) ======================= q-point: ( 0.40 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.176 ( 1.034 15.375 0.000) 15.410 1.209 ( -0.990 14.274 0.000) 14.309 1.247 ( -1.651 11.779 0.000) 11.894 1.278 ( -3.738 13.087 0.000) 13.610 1.919 ( 4.349 4.861 0.000) 6.523 1.980 ( -2.245 5.665 0.000) 6.094 2.226 ( 2.448 11.163 0.000) 11.428 2.235 ( 0.562 3.537 0.000) 3.581 2.659 ( 5.671 16.267 0.000) 17.227 2.809 ( -9.292 19.443 0.000) 21.549 3.003 ( 3.816 14.893 0.000) 15.374 3.060 ( -2.415 16.290 0.000) 16.468 5.574 ( 3.861 7.770 0.000) 8.677 5.649 ( -4.287 8.209 0.000) 9.261 5.751 ( 1.718 13.947 0.000) 14.053 5.787 ( -2.234 11.138 0.000) 11.360 6.285 ( 5.085 14.685 0.000) 15.540 6.375 ( -4.584 11.197 0.000) 12.099 6.408 ( 2.386 1.403 0.000) 2.768 6.451 ( -2.083 0.452 0.000) 2.131 6.829 ( 2.881 6.147 0.000) 6.789 6.841 ( 2.394 3.608 0.000) 4.330 7.810 ( 11.094 -1.904 0.000) 11.256 7.989 ( -7.631 -5.129 0.000) 9.195 ======================= Grid point 20 (13/147) ======================= q-point: ( 0.00 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.484 ( 0.000 12.907 0.000) 12.907 1.498 ( 0.000 7.745 0.000) 7.745 1.516 ( 0.000 14.588 0.000) 14.588 1.555 ( 0.000 7.565 0.000) 7.565 1.891 ( 0.000 5.415 0.000) 5.415 2.074 ( 0.000 4.931 0.000) 4.931 2.228 ( 0.000 0.686 0.000) 0.686 2.547 ( 0.000 14.015 0.000) 14.015 2.839 ( 0.000 9.058 0.000) 9.058 3.129 ( 0.000 15.573 0.000) 15.573 3.347 ( 0.000 16.496 0.000) 16.496 3.445 ( 0.000 17.023 0.000) 17.023 5.563 ( 0.000 4.607 0.000) 4.607 5.831 ( 0.000 5.501 0.000) 5.501 5.963 ( 0.000 5.131 0.000) 5.131 6.052 ( 0.000 16.108 0.000) 16.108 6.378 ( 0.000 4.504 0.000) 4.504 6.443 ( 0.000 3.456 0.000) 3.456 6.490 ( 0.000 -2.407 0.000) 2.407 6.495 ( 0.000 0.502 0.000) 0.502 6.798 ( 0.000 12.339 0.000) 12.339 6.984 ( 0.000 15.141 0.000) 15.141 7.639 ( 0.000 -0.159 0.000) 0.159 7.973 ( 0.000 -6.757 0.000) 6.757 ======================= Grid point 21 (14/147) ======================= q-point: ( 0.20 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.479 ( -1.461 9.754 0.000) 9.863 1.489 ( 0.304 12.291 0.000) 12.295 1.496 ( -1.752 14.506 0.000) 14.611 1.542 ( -1.472 8.849 0.000) 8.970 1.929 ( 3.788 5.026 0.000) 6.294 2.079 ( 0.196 4.545 0.000) 4.549 2.244 ( 1.805 1.026 0.000) 2.076 2.496 ( -5.545 8.994 0.000) 10.566 2.869 ( 4.811 15.620 0.000) 16.344 3.196 ( 5.771 14.198 0.000) 15.326 3.304 ( -4.727 17.233 0.000) 17.869 3.428 ( -1.868 16.465 0.000) 16.570 5.602 ( 3.923 4.950 0.000) 6.316 5.815 ( -1.734 5.847 0.000) 6.099 5.977 ( 1.328 6.604 0.000) 6.736 6.046 ( -0.676 15.245 0.000) 15.260 6.410 ( 3.088 4.460 0.000) 5.424 6.436 ( -0.066 3.205 0.000) 3.205 6.484 ( -0.987 0.670 0.000) 1.193 6.505 ( 0.826 -0.671 0.000) 1.064 6.856 ( 5.568 10.009 0.000) 11.454 6.991 ( 0.624 13.738 0.000) 13.752 7.673 ( 3.972 -0.359 0.000) 3.989 7.959 ( -1.797 -6.418 0.000) 6.665 ======================= Grid point 22 (15/147) ======================= q-point: ( 0.40 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.457 ( -0.511 12.085 0.000) 12.096 1.466 ( -1.354 13.992 0.000) 14.058 1.498 ( 0.599 12.277 0.000) 12.292 1.514 ( -1.279 10.984 0.000) 11.058 2.007 ( 4.253 4.537 0.000) 6.219 2.065 ( -1.979 4.270 0.000) 4.706 2.294 ( 3.786 2.223 0.000) 4.390 2.383 ( -6.037 4.631 0.000) 7.609 3.009 ( 9.654 18.915 0.000) 21.236 3.181 ( -8.688 18.473 0.000) 20.414 3.298 ( 5.154 14.435 0.000) 15.327 3.378 ( -3.645 15.460 0.000) 15.884 5.687 ( 4.988 5.722 0.000) 7.591 5.767 ( -3.658 6.157 0.000) 7.161 6.004 ( 1.528 9.847 0.000) 9.964 6.029 ( -1.216 12.990 0.000) 13.047 6.444 ( 0.823 2.338 0.000) 2.478 6.459 ( 0.017 2.810 0.000) 2.810 6.474 ( 1.760 2.436 0.000) 3.006 6.506 ( -0.881 2.199 0.000) 2.369 6.954 ( 4.187 8.377 0.000) 9.365 6.995 ( -0.604 10.596 0.000) 10.613 7.778 ( 7.012 -2.229 0.000) 7.358 7.896 ( -5.341 -4.959 0.000) 7.289 ======================= Grid point 25 (16/147) ======================= q-point: ( 0.00 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.647 ( 0.000 7.094 0.000) 7.094 1.683 ( 0.000 7.503 0.000) 7.503 1.693 ( 0.000 6.399 0.000) 6.399 1.737 ( 0.000 7.953 0.000) 7.953 2.000 ( 0.000 5.836 0.000) 5.836 2.191 ( 0.000 7.225 0.000) 7.225 2.231 ( 0.000 -0.628 0.000) 0.628 2.600 ( 0.000 -3.375 0.000) 3.375 3.137 ( 0.000 16.247 0.000) 16.247 3.369 ( 0.000 8.841 0.000) 8.841 3.634 ( 0.000 12.512 0.000) 12.512 3.715 ( 0.000 10.538 0.000) 10.538 5.682 ( 0.000 7.551 0.000) 7.551 5.968 ( 0.000 8.478 0.000) 8.478 6.025 ( 0.000 0.725 0.000) 0.725 6.311 ( 0.000 8.845 0.000) 8.845 6.405 ( 0.000 0.397 0.000) 0.397 6.454 ( 0.000 -0.982 0.000) 0.982 6.488 ( 0.000 1.135 0.000) 1.135 6.514 ( 0.000 1.358 0.000) 1.358 7.039 ( 0.000 12.370 0.000) 12.370 7.252 ( 0.000 12.150 0.000) 12.150 7.592 ( 0.000 -4.645 0.000) 4.645 7.826 ( 0.000 -8.393 0.000) 8.393 ======================= Grid point 26 (17/147) ======================= q-point: ( 0.20 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.651 ( 0.448 7.852 0.000) 7.864 1.689 ( 0.510 7.719 0.000) 7.736 1.692 ( -0.012 6.858 0.000) 6.858 1.725 ( -1.304 8.387 0.000) 8.488 2.030 ( 3.130 5.418 0.000) 6.257 2.185 ( -0.781 6.509 0.000) 6.555 2.251 ( 2.198 -0.577 0.000) 2.273 2.540 ( -5.898 -2.013 0.000) 6.232 3.199 ( 6.417 15.873 0.000) 17.122 3.422 ( 5.220 8.543 0.000) 10.012 3.601 ( -3.734 12.863 0.000) 13.394 3.692 ( -2.505 10.376 0.000) 10.674 5.724 ( 4.380 7.714 0.000) 8.871 5.956 ( -1.394 8.635 0.000) 8.747 6.061 ( 3.632 1.583 0.000) 3.962 6.286 ( -2.628 8.275 0.000) 8.682 6.433 ( 2.715 -0.294 0.000) 2.731 6.470 ( 1.431 -0.528 0.000) 1.525 6.491 ( 0.367 0.712 0.000) 0.802 6.508 ( -0.607 1.484 0.000) 1.603 7.072 ( 3.367 11.679 0.000) 12.154 7.242 ( -1.151 11.794 0.000) 11.850 7.624 ( 3.387 -4.822 0.000) 5.893 7.820 ( -0.972 -8.097 0.000) 8.155 ======================= Grid point 27 (18/147) ======================= q-point: ( 0.40 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.666 ( 1.297 9.035 0.000) 9.128 1.693 ( -0.357 8.182 0.000) 8.189 1.695 ( 0.117 7.905 0.000) 7.906 1.696 ( -1.273 8.574 0.000) 8.668 2.098 ( 3.895 4.914 0.000) 6.270 2.157 ( -2.437 5.290 0.000) 5.825 2.313 ( 4.723 -0.389 0.000) 4.739 2.419 ( -6.776 -0.560 0.000) 6.799 3.345 ( 9.041 14.962 0.000) 17.481 3.499 ( -7.457 13.820 0.000) 15.704 3.529 ( 6.038 8.898 0.000) 10.753 3.627 ( -4.630 9.772 0.000) 10.814 5.821 ( 5.692 8.202 0.000) 9.984 5.910 ( -3.863 8.665 0.000) 9.487 6.140 ( 4.766 3.752 0.000) 6.065 6.223 ( -4.222 6.290 0.000) 7.575 6.482 ( 2.110 -0.953 0.000) 2.315 6.487 ( 0.427 1.434 0.000) 1.496 6.497 ( -0.419 1.588 0.000) 1.643 6.502 ( 0.291 -1.076 0.000) 1.115 7.144 ( 4.165 10.755 0.000) 11.534 7.208 ( -2.730 10.999 0.000) 11.333 7.703 ( 4.900 -5.723 0.000) 7.534 7.782 ( -3.384 -7.129 0.000) 7.891 ======================= Grid point 30 (19/147) ======================= q-point: ( 0.00 0.46 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.753 ( 0.000 3.438 0.000) 3.438 1.771 ( 0.000 1.702 0.000) 1.702 1.792 ( 0.000 3.659 0.000) 3.659 1.822 ( 0.000 1.031 0.000) 1.031 2.110 ( 0.000 5.322 0.000) 5.322 2.195 ( 0.000 -3.213 0.000) 3.213 2.345 ( 0.000 8.320 0.000) 8.320 2.496 ( 0.000 -6.905 0.000) 6.905 3.382 ( 0.000 8.515 0.000) 8.515 3.460 ( 0.000 0.411 0.000) 0.411 3.812 ( 0.000 5.571 0.000) 5.571 3.842 ( 0.000 2.514 0.000) 2.514 5.841 ( 0.000 8.339 0.000) 8.339 5.979 ( 0.000 -5.290 0.000) 5.290 6.142 ( 0.000 9.003 0.000) 9.003 6.293 ( 0.000 -6.117 0.000) 6.117 6.459 ( 0.000 1.319 0.000) 1.319 6.487 ( 0.000 -1.106 0.000) 1.106 6.496 ( 0.000 4.545 0.000) 4.545 6.534 ( 0.000 0.146 0.000) 0.146 7.269 ( 0.000 11.206 0.000) 11.206 7.462 ( 0.000 10.035 0.000) 10.035 7.463 ( 0.000 -8.591 0.000) 8.591 7.651 ( 0.000 -9.561 0.000) 9.561 ======================= Grid point 31 (20/147) ======================= q-point: ( 0.20 0.46 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.765 ( 1.215 3.606 0.000) 3.805 1.782 ( 1.004 1.927 0.000) 2.173 1.795 ( 0.246 3.566 0.000) 3.574 1.819 ( -0.328 1.464 0.000) 1.500 2.133 ( 2.489 5.042 0.000) 5.623 2.215 ( 2.249 -3.165 0.000) 3.883 2.325 ( -2.248 7.541 0.000) 7.869 2.459 ( -3.857 -5.922 0.000) 7.067 3.436 ( 5.686 8.257 0.000) 10.025 3.511 ( 5.275 0.460 0.000) 5.295 3.784 ( -3.148 5.761 0.000) 6.565 3.817 ( -2.807 2.411 0.000) 3.700 5.887 ( 4.729 8.492 0.000) 9.719 6.025 ( 4.758 -5.097 0.000) 6.973 6.134 ( -1.124 9.225 0.000) 9.293 6.289 ( -1.067 -5.961 0.000) 6.056 6.471 ( 1.128 0.968 0.000) 1.486 6.485 ( -0.651 3.949 0.000) 4.003 6.493 ( 0.570 -0.807 0.000) 0.988 6.525 ( -0.802 -0.189 0.000) 0.824 7.295 ( 2.728 11.140 0.000) 11.469 7.453 ( -1.125 10.319 0.000) 10.380 7.490 ( 2.920 -8.790 0.000) 9.262 7.647 ( -0.702 -9.670 0.000) 9.695 ======================= Grid point 32 (21/147) ======================= q-point: ( 0.40 0.46 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.790 ( 1.347 3.455 0.000) 3.708 1.797 ( 0.517 2.569 0.000) 2.621 1.800 ( 0.190 3.216 0.000) 3.221 1.809 ( -0.776 2.516 0.000) 2.632 2.194 ( 4.009 4.892 0.000) 6.325 2.268 ( -3.863 5.932 0.000) 7.079 2.276 ( 4.517 -3.288 0.000) 5.587 2.370 ( -5.502 -4.241 0.000) 6.946 3.565 ( 7.889 7.453 0.000) 10.853 3.627 ( 6.905 1.026 0.000) 6.981 3.698 ( -6.352 6.439 0.000) 9.045 3.742 ( -5.460 1.900 0.000) 5.781 5.991 ( 6.243 8.854 0.000) 10.834 6.089 ( -4.111 9.263 0.000) 10.134 6.131 ( 6.400 -4.607 0.000) 7.886 6.236 ( -4.751 -4.778 0.000) 6.738 6.486 ( 0.506 1.656 0.000) 1.731 6.488 ( 0.477 0.574 0.000) 0.746 6.503 ( 0.488 -0.367 0.000) 0.610 6.512 ( -0.580 -0.374 0.000) 0.690 7.357 ( 3.770 10.992 0.000) 11.620 7.418 ( -2.754 10.751 0.000) 11.098 7.556 ( 3.947 -9.273 0.000) 10.078 7.618 ( -2.596 -9.664 0.000) 10.007 ======================= Grid point 65 (22/147) ======================= q-point: ( 0.00 0.00 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.384 ( 0.000 0.000 18.814) 18.814 0.546 ( 0.000 0.000 25.498) 25.498 0.661 ( 0.000 0.000 31.879) 31.879 1.252 ( 0.000 0.000 8.429) 8.429 1.519 ( 0.000 0.000 3.978) 3.978 1.647 ( 0.000 0.000 1.643) 1.643 1.688 ( 0.000 0.000 -11.292) 11.292 2.008 ( 0.000 0.000 0.563) 0.563 2.312 ( 0.000 0.000 18.190) 18.190 2.414 ( 0.000 0.000 6.623) 6.623 2.778 ( 0.000 0.000 2.446) 2.446 2.891 ( 0.000 0.000 -2.977) 2.977 4.286 ( 0.000 0.000 18.683) 18.683 4.928 ( 0.000 0.000 13.715) 13.715 5.487 ( 0.000 0.000 2.460) 2.460 5.716 ( 0.000 0.000 3.569) 3.569 5.726 ( 0.000 0.000 11.545) 11.545 6.145 ( 0.000 0.000 1.171) 1.171 6.212 ( 0.000 0.000 -5.324) 5.324 6.264 ( 0.000 0.000 -3.356) 3.356 6.533 ( 0.000 0.000 2.660) 2.660 6.705 ( 0.000 0.000 7.795) 7.795 7.386 ( 0.000 0.000 4.046) 4.046 8.284 ( 0.000 0.000 -1.701) 1.701 ======================= Grid point 66 (23/147) ======================= q-point: ( 0.20 0.00 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.483 ( 12.017 0.000 12.354) 17.234 0.664 ( 11.633 0.000 19.654) 22.839 0.921 ( 22.145 0.000 22.156) 31.326 1.167 ( -7.570 0.000 5.145) 9.153 1.385 ( -10.819 0.000 4.606) 11.759 1.695 ( -0.554 0.000 -8.217) 8.235 1.744 ( 6.711 0.000 1.691) 6.921 1.989 ( -2.041 0.000 0.714) 2.162 2.273 ( -3.764 0.000 17.276) 17.682 2.355 ( -4.966 0.000 4.766) 6.883 2.726 ( -1.720 0.000 2.933) 3.400 2.849 ( -2.538 0.000 1.989) 3.224 4.347 ( 6.492 0.000 18.092) 19.221 4.859 ( -7.127 0.000 14.049) 15.753 5.376 ( -1.764 0.000 13.669) 13.782 5.676 ( -5.528 0.000 11.194) 12.485 5.772 ( 5.658 0.000 3.418) 6.610 6.113 ( -3.532 0.000 1.426) 3.809 6.228 ( 3.814 0.000 -3.026) 4.869 6.443 ( 0.407 0.000 -5.336) 5.352 6.561 ( 7.055 0.000 -0.521) 7.075 6.714 ( 0.722 0.000 6.734) 6.772 7.672 ( 21.935 0.000 -8.519) 23.531 8.289 ( -0.182 0.000 -2.441) 2.448 ======================= Grid point 67 (24/147) ======================= q-point: ( 0.40 0.00 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.742 ( 14.945 0.000 4.173) 15.517 0.910 ( 14.540 0.000 11.955) 18.823 0.988 ( -11.791 0.000 2.632) 12.081 1.165 ( -13.387 0.000 7.163) 15.183 1.329 ( 20.476 0.000 11.470) 23.470 1.612 ( -9.979 0.000 0.642) 10.000 1.854 ( 5.353 0.000 1.375) 5.527 1.936 ( -3.767 0.000 1.037) 3.907 2.225 ( -0.218 0.000 11.720) 11.722 2.269 ( -4.251 0.000 6.339) 7.632 2.742 ( 2.637 0.000 1.953) 3.282 2.798 ( -3.203 0.000 2.325) 3.958 4.503 ( 10.235 0.000 16.674) 19.564 4.695 ( -10.444 0.000 15.126) 18.381 5.426 ( 5.858 0.000 13.010) 14.268 5.553 ( -7.534 0.000 11.804) 14.004 5.896 ( 7.407 0.000 2.865) 7.942 6.022 ( -6.289 0.000 2.084) 6.625 6.309 ( 4.715 0.000 -2.225) 5.214 6.390 ( -4.144 0.000 -2.159) 4.672 6.674 ( 4.352 0.000 1.098) 4.489 6.718 ( -0.726 0.000 4.093) 4.157 8.027 ( 16.355 0.000 -6.886) 17.745 8.236 ( -6.751 0.000 -4.260) 7.983 ======================= Grid point 70 (25/147) ======================= q-point: ( 0.00 0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.352 ( 0.000 7.231 12.347) 14.309 0.556 ( 0.000 14.991 12.886) 19.768 1.096 ( 0.000 20.411 18.998) 27.884 1.240 ( 0.000 4.593 9.952) 10.961 1.486 ( 0.000 -7.916 -0.282) 7.921 1.631 ( 0.000 8.376 5.524) 10.033 1.828 ( 0.000 6.061 -5.799) 8.389 2.093 ( 0.000 8.515 -1.966) 8.738 2.367 ( 0.000 2.651 12.485) 12.764 2.473 ( 0.000 8.929 9.980) 13.391 2.737 ( 0.000 -3.133 0.525) 3.177 2.843 ( 0.000 1.020 5.751) 5.841 4.778 ( 0.000 23.886 -15.069) 28.243 5.108 ( 0.000 16.506 4.198) 17.032 5.486 ( 0.000 0.054 2.297) 2.297 5.736 ( 0.000 1.746 4.424) 4.756 5.786 ( 0.000 6.401 12.852) 14.358 6.160 ( 0.000 1.561 -2.632) 3.060 6.243 ( 0.000 2.941 -3.277) 4.403 6.358 ( 0.000 4.758 -8.679) 9.898 6.554 ( 0.000 2.203 4.345) 4.872 6.752 ( 0.000 3.324 8.004) 8.666 7.469 ( 0.000 6.206 3.232) 6.997 8.252 ( 0.000 -3.097 -1.785) 3.575 ======================= Grid point 71 (26/147) ======================= q-point: ( 0.20 0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 390 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.501 ( 13.458 4.803 7.176) 15.990 0.666 ( 10.445 9.227 11.704) 18.199 1.122 ( -6.922 -1.071 4.826) 8.506 1.247 ( 10.776 21.199 19.850) 30.976 1.356 ( -10.420 -2.283 3.552) 11.243 1.683 ( 2.799 4.276 2.718) 5.788 1.868 ( 3.852 6.041 -4.613) 8.521 2.077 ( -1.877 8.747 -2.354) 9.251 2.338 ( -3.092 1.898 10.855) 11.445 2.387 ( -7.060 8.471 9.217) 14.372 2.726 ( -0.411 0.504 2.870) 2.943 2.830 ( -1.338 0.534 5.567) 5.750 4.721 ( -2.511 24.641 -4.762) 25.222 5.022 ( -7.030 14.823 6.000) 17.468 5.462 ( -0.328 7.652 10.826) 13.261 5.711 ( -3.585 2.363 7.901) 8.992 5.808 ( 4.094 4.619 6.533) 8.988 6.122 ( -3.071 2.339 1.157) 4.030 6.265 ( 2.820 2.659 -3.106) 4.967 6.456 ( 0.585 0.845 -4.955) 5.060 6.587 ( 6.293 2.709 1.372) 6.988 6.765 ( 0.630 4.393 7.031) 8.315 7.643 ( 16.943 -1.702 -2.671) 17.237 8.252 ( -0.762 -3.631 -2.364) 4.399 ======================= Grid point 72 (27/147) ======================= q-point: ( 0.40 0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 390 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.753 ( 13.202 1.957 3.506) 13.799 0.884 ( 13.088 1.796 8.854) 15.904 0.961 ( -9.961 -0.844 4.327) 10.893 1.126 ( -13.226 -2.134 5.977) 14.670 1.513 ( 13.916 15.217 11.242) 23.486 1.682 ( -4.033 6.989 3.875) 8.951 1.947 ( 4.508 6.454 -3.208) 8.501 2.024 ( -3.862 8.281 -2.685) 9.524 2.276 ( -2.627 2.094 7.085) 7.842 2.284 ( -3.502 6.991 12.554) 14.790 2.744 ( 2.282 1.185 3.984) 4.742 2.793 ( -2.691 0.844 4.880) 5.636 4.753 ( 5.475 20.366 3.996) 21.464 4.883 ( -8.109 16.589 6.141) 19.460 5.505 ( 4.745 7.350 11.605) 14.533 5.612 ( -6.438 5.206 10.194) 13.133 5.919 ( 7.056 3.132 3.862) 8.632 6.039 ( -5.934 2.724 2.767) 7.092 6.334 ( 4.321 2.057 -2.183) 5.260 6.410 ( -3.845 1.679 -1.769) 4.553 6.700 ( 4.962 2.829 2.212) 6.125 6.758 ( -1.591 4.008 4.917) 6.539 7.967 ( 16.484 -5.324 -4.696) 17.947 8.187 ( -7.498 -4.743 -3.652) 9.594 ======================= Grid point 75 (28/147) ======================= q-point: ( 0.00 0.15 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.723 ( 0.000 23.482 -5.626) 24.146 0.885 ( 0.000 18.034 7.216) 19.424 1.255 ( 0.000 6.925 0.188) 6.928 1.382 ( 0.000 -2.514 1.781) 3.081 1.576 ( 0.000 16.757 8.701) 18.881 1.822 ( 0.000 13.735 12.993) 18.907 1.920 ( 0.000 4.181 -2.130) 4.692 2.246 ( 0.000 3.854 0.161) 3.857 2.471 ( 0.000 11.624 5.198) 12.733 2.722 ( 0.000 1.384 -1.378) 1.953 2.736 ( 0.000 16.517 5.963) 17.560 2.910 ( 0.000 5.814 7.268) 9.307 5.139 ( 0.000 16.770 -17.953) 24.567 5.429 ( 0.000 14.400 -10.509) 17.827 5.496 ( 0.000 0.976 2.361) 2.555 5.773 ( 0.000 1.926 5.554) 5.878 5.980 ( 0.000 13.219 13.020) 18.554 6.209 ( 0.000 3.660 -6.480) 7.442 6.310 ( 0.000 3.604 -3.064) 4.730 6.406 ( 0.000 0.863 -8.067) 8.113 6.621 ( 0.000 4.698 7.872) 9.167 6.813 ( 0.000 3.538 10.732) 11.300 7.576 ( 0.000 4.640 3.838) 6.022 8.171 ( 0.000 -5.070 -2.150) 5.506 ======================= Grid point 76 (29/147) ======================= q-point: ( 0.20 0.15 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 390 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.772 ( 5.150 19.748 -3.147) 20.650 0.921 ( 3.714 15.418 7.012) 17.340 1.185 ( -7.240 7.375 1.803) 10.491 1.302 ( -7.589 0.133 3.097) 8.198 1.654 ( 7.510 15.065 6.015) 17.875 1.837 ( 1.464 13.121 10.662) 16.970 1.959 ( 4.010 4.333 -1.545) 6.103 2.232 ( -1.892 4.010 -0.000) 4.434 2.429 ( -3.148 10.427 3.747) 11.519 2.634 ( -5.873 14.427 4.468) 16.205 2.783 ( 1.556 6.445 2.998) 7.276 2.898 ( -1.159 6.547 6.621) 9.383 5.114 ( -1.291 17.368 -14.992) 22.980 5.328 ( -5.805 14.997 -6.670) 17.410 5.589 ( 3.964 4.041 3.352) 6.579 5.753 ( -1.689 2.326 4.902) 5.682 5.981 ( 1.636 12.972 8.888) 15.810 6.210 ( -0.880 6.043 -2.377) 6.553 6.314 ( 1.540 2.538 -2.465) 3.858 6.462 ( 1.649 -0.233 -4.706) 4.992 6.668 ( 5.748 5.488 5.449) 9.637 6.847 ( 2.465 3.857 9.021) 10.116 7.639 ( 8.284 1.279 1.857) 8.585 8.160 ( -1.831 -5.562 -2.405) 6.330 ======================= Grid point 77 (30/147) ======================= q-point: ( 0.40 0.15 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 390 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.893 ( 7.758 12.878 0.525) 15.044 1.011 ( 6.153 10.298 6.647) 13.715 1.038 ( -8.145 9.029 2.324) 12.380 1.147 ( -8.672 4.752 5.098) 11.125 1.789 ( 5.965 9.960 2.605) 11.898 1.850 ( -0.873 10.496 5.698) 11.975 2.059 ( 6.716 6.646 -0.653) 9.471 2.170 ( -4.957 5.370 -0.829) 7.355 2.416 ( 2.463 12.536 5.097) 13.755 2.512 ( -7.154 15.570 7.178) 18.578 2.816 ( 2.509 6.616 3.913) 8.085 2.865 ( -2.532 6.910 5.326) 9.084 5.133 ( 3.506 17.903 -10.058) 20.832 5.223 ( -5.846 17.007 -7.430) 19.459 5.643 ( 3.114 5.348 6.391) 8.896 5.706 ( -3.478 3.951 5.992) 7.975 6.054 ( 5.636 10.844 4.076) 12.883 6.154 ( -4.881 8.639 1.034) 9.976 6.371 ( 3.999 1.709 -1.233) 4.520 6.439 ( -3.131 1.147 -0.906) 3.455 6.783 ( 5.744 5.497 5.004) 9.394 6.855 ( -1.931 5.379 6.858) 8.927 7.863 ( 14.239 -4.586 -1.759) 15.062 8.075 ( -8.274 -6.170 -2.727) 10.675 ======================= Grid point 80 (31/147) ======================= q-point: ( 0.00 0.23 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.147 ( 0.000 19.536 -3.613) 19.867 1.230 ( 0.000 17.177 3.700) 17.571 1.392 ( 0.000 3.333 1.557) 3.679 1.419 ( 0.000 9.170 1.433) 9.281 1.774 ( 0.000 6.452 -0.744) 6.495 2.003 ( 0.000 4.429 0.970) 4.534 2.195 ( 0.000 21.807 9.774) 23.897 2.266 ( 0.000 -0.176 4.259) 4.262 2.761 ( 0.000 2.083 -1.593) 2.623 2.774 ( 0.000 17.411 -1.470) 17.473 3.075 ( 0.000 17.912 -0.053) 17.912 3.080 ( 0.000 11.705 4.176) 12.428 5.469 ( 0.000 17.397 -21.400) 27.580 5.525 ( 0.000 2.185 2.640) 3.427 5.656 ( 0.000 9.859 -15.232) 18.144 5.812 ( 0.000 2.347 5.414) 5.901 6.231 ( 0.000 10.629 4.336) 11.479 6.300 ( 0.000 5.442 -7.468) 9.240 6.375 ( 0.000 3.135 -3.257) 4.520 6.405 ( 0.000 -0.766 -7.367) 7.407 6.727 ( 0.000 6.025 8.394) 10.332 6.913 ( 0.000 7.182 11.809) 13.822 7.644 ( 0.000 2.294 2.359) 3.290 8.062 ( 0.000 -6.164 -2.958) 6.837 ======================= Grid point 81 (32/147) ======================= q-point: ( 0.20 0.23 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 390 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.158 ( 1.174 18.858 -2.540) 19.065 1.228 ( 0.175 15.814 3.857) 16.278 1.342 ( -4.661 6.577 2.455) 8.427 1.383 ( -3.787 9.231 1.670) 10.116 1.822 ( 4.684 5.663 -0.937) 7.408 2.023 ( 1.172 4.217 2.102) 4.855 2.208 ( 1.469 19.289 6.090) 20.280 2.265 ( -0.310 0.754 3.728) 3.816 2.655 ( -2.866 10.506 0.632) 10.908 2.886 ( 4.379 13.087 -2.149) 13.967 3.007 ( -4.725 14.841 3.118) 15.884 3.095 ( -0.497 13.877 1.259) 13.943 5.424 ( -1.100 14.138 -15.303) 20.863 5.588 ( -0.494 12.292 -10.557) 16.211 5.650 ( 2.744 4.087 -3.962) 6.319 5.805 ( -0.811 3.210 3.478) 4.802 6.231 ( 0.987 10.847 -0.063) 10.892 6.331 ( 2.395 5.892 -2.923) 7.000 6.367 ( -0.453 2.988 -2.782) 4.108 6.447 ( 2.376 -1.339 -5.217) 5.887 6.783 ( 5.932 6.050 6.852) 10.897 6.936 ( 2.106 6.123 10.651) 12.464 7.673 ( 3.936 1.576 1.300) 4.434 8.046 ( -2.234 -6.182 -2.961) 7.210 ======================= Grid point 82 (33/147) ======================= q-point: ( 0.40 0.23 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 390 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.190 ( 2.505 16.130 0.595) 16.335 1.247 ( 2.110 13.387 3.139) 13.911 1.254 ( -4.513 11.511 2.644) 12.643 1.305 ( -4.178 11.224 2.331) 12.201 1.918 ( 5.541 5.101 -0.069) 7.532 2.005 ( -3.422 5.090 2.294) 6.548 2.238 ( 1.501 10.009 1.191) 10.190 2.257 ( -0.585 3.942 2.250) 4.576 2.694 ( 6.542 15.437 3.288) 17.085 2.840 ( -8.048 17.444 2.426) 19.363 3.003 ( 3.468 12.448 0.122) 12.923 3.064 ( -2.821 13.278 0.447) 13.581 5.446 ( 3.153 14.377 -14.401) 20.592 5.521 ( -4.713 13.545 -13.687) 19.825 5.725 ( 3.783 4.605 1.933) 6.266 5.779 ( -2.181 4.273 2.555) 5.436 6.271 ( 2.925 9.671 -2.241) 10.349 6.322 ( -2.415 7.446 -3.292) 8.492 6.405 ( 3.321 1.968 -0.283) 3.871 6.453 ( -1.545 0.241 -1.250) 2.002 6.897 ( 5.473 5.906 6.584) 10.401 6.957 ( -0.802 5.382 8.351) 9.967 7.801 ( 9.511 -2.144 -1.312) 9.838 7.963 ( -7.237 -5.372 -2.724) 9.415 ======================= Grid point 85 (34/147) ======================= q-point: ( 0.00 0.31 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.468 ( 0.000 13.697 -1.043) 13.737 1.493 ( 0.000 6.847 0.038) 6.847 1.537 ( 0.000 13.962 1.693) 14.064 1.584 ( 0.000 7.617 2.479) 8.010 1.884 ( 0.000 5.472 -0.770) 5.526 2.090 ( 0.000 4.606 1.680) 4.903 2.259 ( 0.000 -0.526 2.983) 3.029 2.548 ( 0.000 10.668 -0.026) 10.669 2.840 ( 0.000 9.181 0.121) 9.182 3.096 ( 0.000 15.069 -3.291) 15.424 3.338 ( 0.000 14.145 -0.972) 14.179 3.406 ( 0.000 15.712 -3.841) 16.174 5.585 ( 0.000 4.175 2.331) 4.782 5.787 ( 0.000 12.847 -19.179) 23.084 5.845 ( 0.000 12.062 -17.717) 21.433 5.875 ( 0.000 4.516 4.012) 6.041 6.342 ( 0.000 0.281 -4.437) 4.445 6.397 ( 0.000 0.865 -4.401) 4.486 6.401 ( 0.000 4.455 -5.837) 7.343 6.431 ( 0.000 2.508 -2.910) 3.842 6.852 ( 0.000 7.128 3.634) 8.001 7.075 ( 0.000 8.568 6.112) 10.524 7.658 ( 0.000 -1.027 0.506) 1.145 7.931 ( 0.000 -7.472 -4.193) 8.568 ======================= Grid point 86 (35/147) ======================= q-point: ( 0.20 0.31 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 390 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.474 ( 0.518 13.203 -0.978) 13.250 1.482 ( -0.876 8.503 0.629) 8.571 1.517 ( -1.747 13.572 1.787) 13.800 1.567 ( -1.822 8.736 2.138) 9.176 1.923 ( 3.876 5.074 -0.714) 6.425 2.101 ( 0.631 4.073 2.178) 4.662 2.271 ( 1.358 -0.040 2.631) 2.961 2.490 ( -5.770 7.630 -0.587) 9.584 2.873 ( 4.809 14.087 0.411) 14.891 3.159 ( 5.302 13.828 -3.721) 15.270 3.297 ( -4.451 14.861 -0.883) 15.538 3.390 ( -1.787 15.084 -3.695) 15.632 5.611 ( 2.641 6.169 -0.973) 6.781 5.782 ( -1.761 8.254 -11.551) 14.306 5.840 ( 1.360 13.829 -14.853) 20.340 5.892 ( 0.786 6.459 -2.628) 7.017 6.371 ( 2.511 2.761 -3.742) 5.285 6.407 ( 0.774 1.307 -3.005) 3.367 6.414 ( 1.217 0.613 -5.920) 6.075 6.437 ( 0.717 2.692 -3.350) 4.357 6.902 ( 5.150 6.581 3.287) 8.980 7.079 ( 0.336 7.874 5.843) 9.810 7.679 ( 2.627 -1.264 -0.441) 2.948 7.919 ( -1.689 -7.135 -4.118) 8.409 ======================= Grid point 87 (36/147) ======================= q-point: ( 0.40 0.31 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 390 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.469 ( -0.103 10.843 1.194) 10.909 1.479 ( -0.856 13.425 0.897) 13.482 1.500 ( 0.801 11.977 0.880) 12.036 1.529 ( -2.105 10.718 1.284) 10.998 2.007 ( 5.046 4.356 -0.061) 6.666 2.085 ( -2.888 3.715 1.688) 4.999 2.311 ( 3.080 1.681 1.759) 3.925 2.384 ( -5.129 4.432 0.247) 6.783 3.007 ( 9.160 16.614 -0.248) 18.973 3.169 ( -7.750 16.331 -1.479) 18.137 3.265 ( 4.443 13.511 -3.084) 14.553 3.341 ( -3.603 14.241 -3.590) 15.122 5.670 ( 3.635 8.690 -5.914) 11.122 5.733 ( -3.235 8.900 -8.755) 12.897 5.875 ( 1.731 10.725 -9.254) 14.271 5.895 ( -0.479 8.093 -5.376) 9.728 6.404 ( 0.984 3.868 -4.441) 5.971 6.413 ( -0.129 2.366 -3.115) 3.914 6.441 ( 1.470 -0.867 -3.169) 3.599 6.451 ( 0.434 1.775 -3.129) 3.624 7.007 ( 5.422 5.796 3.830) 8.812 7.072 ( -1.681 6.455 5.110) 8.402 7.757 ( 5.699 -3.046 -2.542) 6.944 7.860 ( -4.914 -5.702 -3.794) 8.430 ======================= Grid point 90 (37/147) ======================= q-point: ( 0.00 0.38 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.627 ( 0.000 6.539 -1.536) 6.717 1.680 ( 0.000 8.343 0.022) 8.343 1.706 ( 0.000 4.804 1.054) 4.918 1.756 ( 0.000 8.030 1.410) 8.153 1.992 ( 0.000 5.715 -0.822) 5.774 2.186 ( 0.000 5.228 -0.237) 5.233 2.244 ( 0.000 -0.718 1.068) 1.287 2.586 ( 0.000 -3.268 -1.339) 3.532 3.109 ( 0.000 14.754 -2.766) 15.011 3.330 ( 0.000 8.593 -3.936) 9.451 3.592 ( 0.000 11.380 -4.165) 12.119 3.660 ( 0.000 10.073 -5.521) 11.487 5.690 ( 0.000 6.607 0.952) 6.676 5.937 ( 0.000 4.472 -10.028) 10.980 5.992 ( 0.000 7.375 2.047) 7.654 6.116 ( 0.000 12.290 -19.336) 22.911 6.320 ( 0.000 -0.626 -6.659) 6.688 6.401 ( 0.000 -0.767 -4.387) 4.454 6.441 ( 0.000 -0.701 -4.523) 4.577 6.478 ( 0.000 2.349 -3.657) 4.347 7.009 ( 0.000 9.006 -3.163) 9.546 7.216 ( 0.000 5.744 -3.118) 6.536 7.605 ( 0.000 -4.213 -0.262) 4.222 7.772 ( 0.000 -8.881 -5.416) 10.402 ======================= Grid point 91 (38/147) ======================= q-point: ( 0.20 0.38 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 390 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.634 ( 0.868 7.183 -1.256) 7.344 1.685 ( 0.406 8.309 -0.041) 8.319 1.703 ( -0.230 5.547 0.758) 5.603 1.739 ( -1.756 8.298 1.074) 8.550 2.023 ( 3.137 5.281 -0.794) 6.193 2.189 ( -0.229 5.181 0.394) 5.201 2.259 ( 1.852 -1.276 0.742) 2.368 2.529 ( -5.617 -1.975 -1.087) 6.053 3.167 ( 6.126 14.461 -3.080) 16.004 3.379 ( 4.858 8.305 -4.301) 10.539 3.560 ( -3.656 11.692 -4.116) 12.923 3.638 ( -2.404 9.900 -5.426) 11.542 5.732 ( 4.282 7.005 0.629) 8.234 5.932 ( -0.723 6.985 -7.795) 10.491 6.008 ( 1.742 6.380 -1.435) 6.767 6.120 ( -0.178 12.419 -17.097) 21.132 6.340 ( 2.347 -2.756 -6.572) 7.503 6.406 ( 0.397 -0.947 -4.920) 5.026 6.446 ( 0.487 -0.272 -4.161) 4.198 6.479 ( 0.069 1.772 -3.439) 3.869 7.048 ( 4.088 8.599 -2.673) 9.889 7.218 ( 0.007 6.304 -2.436) 6.758 7.619 ( 1.661 -4.892 -1.494) 5.378 7.766 ( -0.961 -8.688 -5.431) 10.290 ======================= Grid point 92 (39/147) ======================= q-point: ( 0.40 0.38 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 390 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.659 ( 1.898 8.330 -0.555) 8.562 1.692 ( 0.395 7.808 0.036) 7.818 1.696 ( -1.222 8.054 0.038) 8.146 1.702 ( -1.448 7.602 0.503) 7.756 2.093 ( 4.250 4.588 -0.556) 6.279 2.161 ( -2.906 4.448 0.332) 5.323 2.317 ( 4.522 -1.069 0.471) 4.670 2.416 ( -6.231 -0.826 -0.250) 6.290 3.308 ( 8.711 13.697 -3.701) 16.649 3.452 ( -4.974 12.136 -4.786) 13.961 3.488 ( 3.421 9.041 -4.054) 10.483 3.576 ( -4.417 9.312 -5.139) 11.517 5.823 ( 5.147 8.070 -0.805) 9.605 5.900 ( -3.063 8.768 -3.712) 10.002 6.050 ( 2.688 7.274 -7.579) 10.843 6.097 ( -2.245 10.255 -12.625) 16.420 6.388 ( 2.188 -3.387 -6.499) 7.648 6.408 ( -0.300 -1.661 -5.836) 6.075 6.459 ( 1.088 0.378 -3.507) 3.691 6.477 ( -0.529 0.590 -3.241) 3.336 7.136 ( 4.894 7.744 -1.422) 9.271 7.202 ( -2.159 7.136 -1.176) 7.547 7.666 ( 3.474 -6.469 -4.017) 8.369 7.730 ( -3.052 -7.928 -5.302) 10.013 ======================= Grid point 95 (40/147) ======================= q-point: ( 0.00 0.46 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.728 ( 0.000 3.622 -1.945) 4.111 1.758 ( 0.000 0.639 -0.979) 1.169 1.802 ( 0.000 4.150 0.613) 4.195 1.838 ( 0.000 0.737 1.203) 1.410 2.101 ( 0.000 5.242 -1.009) 5.338 2.186 ( 0.000 -3.366 -0.912) 3.487 2.336 ( 0.000 7.815 -0.939) 7.871 2.483 ( 0.000 -6.901 -1.256) 7.014 3.337 ( 0.000 8.213 -4.425) 9.330 3.416 ( 0.000 0.190 -4.431) 4.435 3.756 ( 0.000 5.163 -5.586) 7.606 3.783 ( 0.000 2.495 -5.946) 6.448 5.830 ( 0.000 7.317 -1.042) 7.390 5.945 ( 0.000 -3.642 -3.668) 5.169 6.146 ( 0.000 7.966 0.006) 7.966 6.257 ( 0.000 0.453 -10.280) 10.290 6.307 ( 0.000 0.452 -5.194) 5.214 6.388 ( 0.000 -4.392 -8.536) 9.599 6.438 ( 0.000 4.912 -8.805) 10.083 6.499 ( 0.000 -0.754 -4.789) 4.848 7.185 ( 0.000 8.503 -8.241) 11.841 7.283 ( 0.000 -0.041 -10.877) 10.877 7.530 ( 0.000 -1.396 0.005) 1.397 7.604 ( 0.000 -7.708 -4.634) 8.994 ======================= Grid point 96 (41/147) ======================= q-point: ( 0.20 0.46 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 390 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.742 ( 1.459 3.676 -1.823) 4.355 1.768 ( 0.980 1.046 -1.036) 1.768 1.802 ( -0.016 3.886 0.369) 3.904 1.830 ( -0.851 1.270 0.779) 1.716 2.124 ( 2.496 4.979 -0.993) 5.658 2.207 ( 2.349 -3.377 -0.810) 4.193 2.317 ( -2.106 7.017 -0.750) 7.364 2.448 ( -3.695 -5.920 -1.084) 7.062 3.389 ( 5.440 7.933 -4.685) 10.699 3.464 ( 4.963 0.272 -4.750) 6.875 3.728 ( -3.132 5.354 -5.578) 8.342 3.758 ( -2.754 2.360 -5.903) 6.928 5.877 ( 4.915 7.485 -0.921) 9.002 5.988 ( 4.307 -2.529 -4.119) 6.474 6.141 ( -0.841 7.724 0.297) 7.775 6.275 ( -0.816 -5.253 -2.372) 5.821 6.297 ( 1.231 6.214 -13.261) 14.696 6.397 ( 0.942 -3.764 -8.230) 9.099 6.426 ( -0.999 3.422 -8.450) 9.171 6.487 ( -1.197 -1.443 -5.119) 5.451 7.223 ( 3.856 8.715 -7.254) 11.977 7.313 ( 2.874 1.824 -9.750) 10.327 7.521 ( -0.875 -2.809 -0.956) 3.094 7.595 ( -1.159 -8.206 -5.019) 9.689 ======================= Grid point 97 (42/147) ======================= q-point: ( 0.40 0.46 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 390 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.775 ( 1.992 3.378 -1.271) 4.123 1.787 ( 0.935 2.088 -0.867) 2.447 1.799 ( -0.400 3.132 -0.273) 3.170 1.808 ( -1.590 2.411 -0.241) 2.898 2.185 ( 4.101 4.841 -0.909) 6.410 2.260 ( -3.414 5.253 -0.730) 6.307 2.271 ( 4.032 -3.249 -0.564) 5.209 2.363 ( -5.327 -4.400 -0.731) 6.947 3.513 ( 7.635 7.111 -5.171) 11.645 3.573 ( 6.522 0.997 -5.370) 8.507 3.643 ( -6.150 5.936 -5.430) 10.126 3.685 ( -5.292 1.773 -5.710) 7.984 5.985 ( 6.230 8.089 -1.013) 10.260 6.063 ( 0.532 5.832 -4.021) 7.104 6.120 ( 1.390 0.554 -0.655) 1.634 6.206 ( -5.262 -1.712 -3.998) 6.827 6.354 ( 3.277 2.211 -10.652) 11.361 6.398 ( -1.490 2.040 -8.947) 9.297 6.428 ( 1.656 -3.215 -6.949) 7.833 6.460 ( -1.683 -2.518 -5.809) 6.552 7.305 ( 4.579 9.391 -5.230) 11.684 7.353 ( 0.214 8.005 -6.104) 10.069 7.514 ( 0.978 -8.374 -4.470) 9.543 7.558 ( -2.863 -9.375 -5.903) 11.442 ======================= Grid point 130 (43/147) ======================= q-point: ( 0.00 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.730 ( 0.000 0.000 15.869) 15.869 0.984 ( 0.000 0.000 18.697) 18.697 1.194 ( 0.000 0.000 19.550) 19.550 1.506 ( 0.000 0.000 18.309) 18.309 1.537 ( 0.000 0.000 -3.473) 3.473 1.625 ( 0.000 0.000 6.430) 6.430 1.688 ( 0.000 0.000 2.290) 2.290 2.024 ( 0.000 0.000 1.086) 1.086 2.577 ( 0.000 0.000 10.049) 10.049 2.679 ( 0.000 0.000 17.630) 17.630 2.758 ( 0.000 0.000 -3.930) 3.930 2.923 ( 0.000 0.000 6.080) 6.080 4.774 ( 0.000 0.000 28.932) 28.932 5.290 ( 0.000 0.000 21.626) 21.626 5.541 ( 0.000 0.000 2.532) 2.532 5.821 ( 0.000 0.000 6.888) 6.888 5.999 ( 0.000 0.000 14.248) 14.248 6.102 ( 0.000 0.000 -4.752) 4.752 6.183 ( 0.000 0.000 2.797) 2.797 6.202 ( 0.000 0.000 -2.463) 2.463 6.613 ( 0.000 0.000 5.569) 5.569 6.890 ( 0.000 0.000 10.244) 10.244 7.497 ( 0.000 0.000 6.975) 6.975 8.235 ( 0.000 0.000 -3.110) 3.110 ======================= Grid point 131 (44/147) ======================= q-point: ( 0.20 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 217 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.775 ( 5.077 0.000 15.141) 15.970 1.036 ( 5.491 0.000 16.836) 17.709 1.273 ( -1.418 0.000 8.785) 8.899 1.358 ( 0.832 0.000 14.376) 14.400 1.500 ( -8.827 0.000 6.511) 10.969 1.656 ( 4.706 0.000 6.631) 8.131 1.790 ( 6.295 0.000 2.850) 6.910 2.009 ( -1.683 0.000 1.269) 2.108 2.461 ( -7.658 0.000 5.993) 9.724 2.616 ( -4.383 0.000 15.968) 16.558 2.823 ( 2.064 0.000 6.153) 6.490 2.910 ( -0.713 0.000 5.733) 5.777 4.821 ( 4.959 0.000 28.111) 28.545 5.229 ( -6.120 0.000 22.089) 22.921 5.570 ( 3.546 0.000 6.059) 7.020 5.873 ( 5.144 0.000 6.676) 8.428 5.903 ( -6.732 0.000 9.146) 11.356 6.158 ( -2.783 0.000 3.232) 4.266 6.181 ( 5.442 0.000 0.779) 5.497 6.316 ( 6.519 0.000 -5.491) 8.524 6.636 ( 3.886 0.000 6.384) 7.473 6.886 ( -0.946 0.000 9.864) 9.910 7.623 ( 13.380 0.000 2.098) 13.544 8.225 ( -1.791 0.000 -3.856) 4.252 ======================= Grid point 132 (45/147) ======================= q-point: ( 0.40 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 217 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.907 ( 9.240 0.000 11.451) 14.714 1.094 ( -11.155 0.000 8.076) 13.772 1.168 ( 8.644 0.000 12.848) 15.485 1.333 ( -9.450 0.000 9.067) 13.096 1.542 ( 10.808 0.000 8.145) 13.534 1.675 ( -3.170 0.000 6.206) 6.969 1.891 ( 4.840 0.000 2.274) 5.348 1.964 ( -3.272 0.000 1.716) 3.695 2.409 ( 2.273 0.000 9.476) 9.745 2.508 ( -7.034 0.000 14.526) 16.140 2.851 ( 1.963 0.000 8.211) 8.442 2.890 ( -1.872 0.000 7.241) 7.479 4.941 ( 7.980 0.000 26.072) 27.266 5.093 ( -8.434 0.000 23.744) 25.197 5.662 ( 6.206 0.000 8.949) 10.891 5.781 ( -6.778 0.000 9.165) 11.399 5.981 ( 6.293 0.000 5.719) 8.503 6.086 ( -5.102 0.000 4.362) 6.713 6.273 ( 4.618 0.000 0.083) 4.618 6.340 ( -2.367 0.000 -2.003) 3.100 6.749 ( 6.804 0.000 6.324) 9.289 6.845 ( -3.710 0.000 8.278) 9.072 7.911 ( 16.076 0.000 -3.893) 16.541 8.139 ( -8.499 0.000 -4.974) 9.847 ======================= Grid point 135 (46/147) ======================= q-point: ( 0.00 0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 237 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.757 ( 0.000 -10.686 22.678) 25.069 0.827 ( 0.000 9.268 13.306) 16.216 1.295 ( 0.000 -0.375 7.299) 7.308 1.479 ( 0.000 -3.674 0.517) 3.710 1.602 ( 0.000 8.970 16.153) 18.477 1.761 ( 0.000 14.253 10.434) 17.664 1.782 ( 0.000 7.039 0.516) 7.058 2.071 ( 0.000 5.456 -0.055) 5.457 2.582 ( 0.000 0.357 9.907) 9.914 2.734 ( 0.000 -1.718 -1.009) 1.992 2.738 ( 0.000 5.805 14.914) 16.004 2.957 ( 0.000 3.415 5.991) 6.896 4.821 ( 0.000 3.706 15.918) 16.344 5.292 ( 0.000 0.497 13.615) 13.624 5.542 ( 0.000 0.337 2.956) 2.975 5.853 ( 0.000 2.853 7.081) 7.634 6.065 ( 0.000 6.108 13.496) 14.814 6.098 ( 0.000 -0.194 -3.191) 3.197 6.205 ( 0.000 2.122 0.473) 2.174 6.243 ( 0.000 3.085 -3.485) 4.654 6.656 ( 0.000 4.164 5.749) 7.098 6.935 ( 0.000 4.042 10.031) 10.815 7.548 ( 0.000 4.340 4.721) 6.413 8.201 ( 0.000 -3.474 -3.401) 4.861 ======================= Grid point 136 (47/147) ======================= q-point: ( 0.20 0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 391 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.787 ( 4.636 -2.955 17.835) 18.663 0.923 ( 8.013 1.478 13.276) 15.577 1.250 ( -5.905 -1.900 7.666) 9.862 1.413 ( -6.394 -3.179 3.357) 7.890 1.597 ( 2.471 12.560 11.838) 17.435 1.795 ( 2.425 11.772 10.292) 15.824 1.842 ( 4.819 5.371 1.212) 7.317 2.053 ( -1.896 5.297 0.132) 5.628 2.476 ( -6.866 1.490 6.301) 9.438 2.657 ( -3.977 4.043 13.684) 14.813 2.825 ( 2.562 0.689 6.796) 7.295 2.944 ( -1.050 3.287 6.187) 7.084 4.859 ( 4.227 3.194 16.813) 17.628 5.228 ( -5.668 0.334 14.502) 15.574 5.615 ( 5.277 3.573 5.049) 8.131 5.856 ( 0.408 0.036 7.376) 7.387 5.972 ( -3.423 4.726 6.019) 8.384 6.159 ( -1.118 1.193 3.519) 3.880 6.222 ( 4.133 3.255 0.949) 5.345 6.341 ( 6.201 1.866 -4.848) 8.089 6.683 ( 3.950 4.659 6.518) 8.933 6.935 ( -0.596 4.577 9.489) 10.551 7.638 ( 10.221 1.272 1.808) 10.457 8.188 ( -2.001 -3.680 -3.982) 5.779 ======================= Grid point 137 (48/147) ======================= q-point: ( 0.40 0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 391 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.913 ( 8.465 -0.178 11.813) 14.534 1.042 ( -0.485 -2.117 7.901) 8.194 1.139 ( 0.267 -0.091 12.029) 12.032 1.270 ( -8.885 -3.037 8.093) 12.396 1.699 ( 7.061 10.678 5.968) 14.124 1.798 ( -2.920 10.104 7.351) 12.831 1.928 ( 4.604 3.985 0.925) 6.159 2.003 ( -3.599 4.663 0.710) 5.933 2.442 ( 3.301 3.586 10.068) 11.186 2.552 ( -7.238 4.739 13.862) 16.340 2.865 ( 2.636 1.448 7.582) 8.157 2.914 ( -2.402 2.446 7.214) 7.987 4.967 ( 7.322 2.318 17.040) 18.691 5.106 ( -7.627 1.362 15.994) 17.771 5.706 ( 5.234 3.862 7.825) 10.175 5.804 ( -5.247 1.910 8.300) 10.003 6.006 ( 5.201 2.610 4.003) 7.063 6.099 ( -4.600 1.670 3.084) 5.784 6.308 ( 4.555 3.098 0.910) 5.583 6.372 ( -1.961 2.636 -1.336) 3.546 6.794 ( 6.910 4.610 6.738) 10.696 6.895 ( -3.977 4.896 8.280) 10.409 7.882 ( 14.708 -2.796 -3.217) 15.313 8.100 ( -8.461 -3.884 -4.703) 10.430 ======================= Grid point 140 (49/147) ======================= q-point: ( 0.00 0.15 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 237 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.758 ( 0.000 11.480 9.882) 15.148 1.053 ( 0.000 13.290 8.727) 15.899 1.318 ( 0.000 4.873 5.448) 7.309 1.431 ( 0.000 -1.042 3.461) 3.614 1.706 ( 0.000 3.362 4.736) 5.808 1.917 ( 0.000 6.927 1.928) 7.190 2.102 ( 0.000 17.362 13.465) 21.971 2.237 ( 0.000 10.335 -0.501) 10.347 2.598 ( 0.000 2.065 6.809) 7.115 2.715 ( 0.000 0.116 0.500) 0.513 2.884 ( 0.000 8.938 8.425) 12.283 3.044 ( 0.000 5.270 5.685) 7.752 4.901 ( 0.000 4.931 -3.293) 5.929 5.313 ( 0.000 1.707 -0.769) 1.872 5.561 ( 0.000 1.610 3.814) 4.140 5.906 ( 0.000 2.103 7.078) 7.384 6.110 ( 0.000 1.971 -2.611) 3.271 6.190 ( 0.000 5.478 6.265) 8.322 6.259 ( 0.000 3.308 -1.440) 3.608 6.293 ( 0.000 2.190 -1.954) 2.935 6.756 ( 0.000 5.616 5.433) 7.814 7.025 ( 0.000 4.861 10.132) 11.238 7.622 ( 0.000 2.618 0.792) 2.735 8.107 ( 0.000 -6.051 -4.401) 7.482 ======================= Grid point 141 (50/147) ======================= q-point: ( 0.20 0.15 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 391 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.819 ( 6.335 10.178 8.865) 14.910 1.081 ( 2.605 11.323 8.022) 14.119 1.272 ( -4.804 5.251 6.678) 9.760 1.381 ( -5.038 0.219 5.019) 7.115 1.739 ( 3.922 3.988 3.535) 6.617 1.958 ( 3.806 6.621 1.478) 7.779 2.082 ( -2.583 14.684 11.391) 18.763 2.221 ( -2.092 10.414 -0.474) 10.633 2.527 ( -3.109 4.560 5.993) 8.147 2.745 ( 0.683 4.296 5.921) 7.347 2.882 ( -0.335 6.041 6.742) 9.059 3.026 ( -1.748 5.014 5.682) 7.777 4.931 ( 3.520 4.561 -1.636) 5.989 5.253 ( -4.961 2.354 0.434) 5.509 5.674 ( 8.220 2.238 4.616) 9.689 5.876 ( -1.939 1.561 6.979) 7.410 6.056 ( -2.085 4.233 -0.799) 4.786 6.217 ( -1.794 4.394 1.242) 4.906 6.291 ( 4.349 3.567 2.417) 6.122 6.366 ( 5.698 0.524 -3.802) 6.870 6.796 ( 4.671 6.286 5.875) 9.790 7.034 ( 0.398 5.035 9.181) 10.478 7.659 ( 5.004 0.675 -0.000) 5.049 8.090 ( -2.332 -6.190 -4.653) 8.087 ======================= Grid point 142 (51/147) ======================= q-point: ( 0.40 0.15 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 391 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.961 ( 8.635 7.850 6.952) 13.584 1.096 ( -4.174 7.233 4.761) 9.613 1.200 ( 0.477 6.508 10.402) 12.280 1.275 ( -5.965 3.305 7.628) 10.232 1.841 ( 6.852 4.572 2.815) 8.705 1.964 ( -5.733 5.559 4.207) 9.026 2.073 ( 4.271 10.992 2.481) 12.050 2.159 ( -4.450 10.009 0.162) 10.955 2.559 ( 5.986 8.758 8.967) 13.890 2.687 ( -6.630 8.903 9.705) 14.745 2.910 ( 3.530 3.433 5.119) 7.103 2.979 ( -3.516 4.175 5.572) 7.800 5.025 ( 6.503 3.849 0.330) 7.564 5.148 ( -6.667 3.106 0.916) 7.412 5.779 ( 3.952 3.026 7.062) 8.640 5.840 ( -2.762 1.721 7.565) 8.235 6.079 ( 4.105 4.888 -1.430) 6.542 6.160 ( -4.133 4.505 -0.416) 6.128 6.369 ( 3.873 2.723 1.503) 4.967 6.414 ( -0.521 1.316 -1.140) 1.818 6.910 ( 6.884 6.587 6.546) 11.560 7.010 ( -3.557 6.061 7.761) 10.470 7.815 ( 11.229 -3.821 -2.956) 12.225 8.001 ( -8.001 -6.015 -4.700) 11.059 ======================= Grid point 145 (52/147) ======================= q-point: ( 0.00 0.23 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 237 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.096 ( 0.000 20.133 -0.420) 20.138 1.318 ( 0.000 13.809 4.680) 14.581 1.442 ( 0.000 2.231 3.823) 4.426 1.473 ( 0.000 9.767 3.885) 10.512 1.771 ( 0.000 3.839 0.497) 3.871 2.047 ( 0.000 6.067 3.367) 6.938 2.366 ( 0.000 1.367 5.453) 5.621 2.382 ( 0.000 11.442 7.598) 13.735 2.730 ( 0.000 12.384 -2.851) 12.708 2.746 ( 0.000 3.179 0.686) 3.253 3.077 ( 0.000 10.931 0.302) 10.935 3.156 ( 0.000 6.545 2.859) 7.142 5.035 ( 0.000 9.496 -19.003) 21.244 5.363 ( 0.000 3.676 -12.393) 12.926 5.601 ( 0.000 2.413 4.502) 5.108 5.930 ( 0.000 0.742 5.332) 5.383 6.180 ( 0.000 5.028 -2.896) 5.802 6.243 ( 0.000 0.196 -4.388) 4.393 6.325 ( 0.000 3.200 -2.174) 3.868 6.339 ( 0.000 2.318 1.629) 2.833 6.849 ( 0.000 3.571 3.571) 5.050 7.109 ( 0.000 3.418 7.202) 7.972 7.644 ( 0.000 -0.229 -2.664) 2.674 7.972 ( 0.000 -7.828 -6.253) 10.019 ======================= Grid point 146 (53/147) ======================= q-point: ( 0.20 0.23 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 391 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.126 ( 3.233 18.668 0.271) 18.947 1.319 ( -0.008 12.782 4.567) 13.573 1.418 ( -2.709 3.897 4.839) 6.778 1.437 ( -3.528 9.950 4.267) 11.386 1.811 ( 4.344 3.975 0.029) 5.889 2.078 ( 2.294 5.353 3.196) 6.643 2.324 ( -5.606 9.829 4.314) 12.110 2.353 ( -1.297 2.709 5.058) 5.883 2.688 ( 1.296 11.043 2.443) 11.384 2.844 ( 5.157 7.465 -1.718) 9.235 3.049 ( -3.077 10.491 1.325) 11.013 3.136 ( -2.142 6.549 2.161) 7.222 5.055 ( 2.553 8.761 -17.038) 19.328 5.321 ( -3.857 4.748 -12.053) 13.517 5.708 ( 8.535 1.638 5.618) 10.348 5.902 ( -1.958 1.248 5.022) 5.533 6.155 ( -0.267 6.007 -4.455) 7.483 6.300 ( -0.799 3.412 -2.945) 4.577 6.339 ( 4.623 0.562 -1.609) 4.928 6.368 ( 2.950 0.657 -0.205) 3.030 6.897 ( 5.245 3.671 3.619) 7.354 7.115 ( 0.442 3.078 6.660) 7.350 7.658 ( 2.135 -0.836 -3.128) 3.878 7.955 ( -2.231 -7.678 -6.282) 10.168 ======================= Grid point 147 (54/147) ======================= q-point: ( 0.40 0.23 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 391 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.205 ( 5.293 15.385 1.668) 16.356 1.298 ( -3.773 12.293 2.551) 13.110 1.362 ( -1.148 9.048 6.749) 11.346 1.381 ( -2.392 7.930 5.564) 9.978 1.919 ( 7.282 3.978 0.251) 8.301 2.052 ( -6.134 3.849 1.928) 7.494 2.274 ( 1.434 8.528 2.431) 8.983 2.319 ( -2.489 5.808 3.796) 7.371 2.769 ( 6.649 12.096 3.653) 14.278 2.880 ( -3.435 10.738 1.530) 11.377 3.013 ( 1.774 7.714 0.858) 7.962 3.080 ( -3.968 6.601 1.050) 7.773 5.130 ( 5.377 7.363 -14.326) 16.982 5.233 ( -5.672 5.953 -12.665) 15.100 5.823 ( 4.031 1.986 6.989) 8.309 5.873 ( -1.794 1.853 6.187) 6.703 6.190 ( 3.668 6.213 -5.178) 8.881 6.257 ( -3.300 5.052 -3.549) 7.000 6.402 ( 2.257 0.603 -0.150) 2.341 6.416 ( 1.071 -1.089 -1.842) 2.393 7.015 ( 6.692 3.694 4.239) 8.741 7.103 ( -2.549 3.203 5.520) 6.872 7.742 ( 7.092 -3.782 -4.852) 9.388 7.877 ( -6.562 -6.690 -6.095) 11.179 ======================= Grid point 150 (55/147) ======================= q-point: ( 0.00 0.31 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 237 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.452 ( 0.000 15.580 -0.560) 15.590 1.508 ( 0.000 4.608 1.560) 4.865 1.578 ( 0.000 12.409 2.413) 12.641 1.642 ( 0.000 6.840 3.184) 7.545 1.859 ( 0.000 5.126 -1.709) 5.403 2.138 ( 0.000 3.332 3.046) 4.515 2.334 ( 0.000 -3.337 4.324) 5.462 2.540 ( 0.000 4.391 -1.031) 4.510 2.847 ( 0.000 7.678 0.669) 7.707 3.003 ( 0.000 13.835 -5.972) 15.069 3.299 ( 0.000 11.585 -6.747) 13.406 3.304 ( 0.000 8.651 -2.677) 9.056 5.276 ( 0.000 15.287 -28.266) 32.135 5.464 ( 0.000 6.898 -19.588) 20.767 5.653 ( 0.000 3.107 4.232) 5.250 5.953 ( 0.000 2.081 2.755) 3.452 6.218 ( 0.000 -2.502 -6.449) 6.917 6.288 ( 0.000 5.557 -4.008) 6.852 6.365 ( 0.000 0.231 -0.860) 0.891 6.368 ( 0.000 0.702 -3.787) 3.852 6.889 ( 0.000 0.819 -0.658) 1.051 7.144 ( 0.000 0.080 -0.006) 0.080 7.617 ( 0.000 -2.535 -4.704) 5.344 7.805 ( 0.000 -9.374 -8.574) 12.704 ======================= Grid point 151 (56/147) ======================= q-point: ( 0.20 0.31 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 391 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.460 ( 0.909 14.542 -0.380) 14.576 1.509 ( 0.175 5.853 2.098) 6.220 1.560 ( -1.703 11.463 2.367) 11.828 1.620 ( -2.346 7.946 3.193) 8.879 1.898 ( 4.120 4.915 -1.757) 6.649 2.155 ( 0.742 2.749 2.919) 4.078 2.339 ( 0.575 -2.441 3.931) 4.663 2.475 ( -5.399 4.637 -0.707) 7.152 2.883 ( 4.293 9.650 0.481) 10.573 3.054 ( 4.319 12.484 -6.715) 14.819 3.259 ( -3.768 10.393 -3.563) 11.615 3.293 ( -1.670 9.899 -5.372) 11.386 5.278 ( 0.911 14.181 -25.827) 29.478 5.441 ( -2.344 7.831 -19.876) 21.491 5.749 ( 8.135 2.850 4.690) 9.813 5.936 ( -1.076 2.626 2.161) 3.567 6.268 ( 2.773 3.444 -5.758) 7.260 6.297 ( 2.570 -1.143 -4.858) 5.614 6.352 ( -0.544 0.223 -3.397) 3.448 6.390 ( 1.226 0.797 -1.672) 2.221 6.936 ( 5.126 0.778 -0.565) 5.215 7.146 ( 0.136 0.141 0.156) 0.250 7.622 ( 0.824 -3.012 -5.469) 6.298 7.793 ( -1.599 -9.068 -8.579) 12.585 ======================= Grid point 152 (57/147) ======================= q-point: ( 0.40 0.31 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 391 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.485 ( 1.724 12.071 0.506) 12.204 1.513 ( -0.614 9.303 2.504) 9.654 1.534 ( 0.059 9.924 2.121) 10.149 1.569 ( -2.897 9.428 3.010) 10.312 1.997 ( 6.532 3.973 -1.157) 7.732 2.114 ( -5.499 2.624 0.761) 6.140 2.361 ( 2.013 0.545 3.201) 3.821 2.402 ( -2.601 2.991 1.925) 4.407 2.993 ( 7.269 11.031 -1.410) 13.286 3.102 ( -2.057 11.832 -5.723) 13.304 3.197 ( -0.260 10.246 -3.490) 10.827 3.246 ( -3.391 10.169 -5.685) 12.134 5.318 ( 3.284 12.138 -23.011) 26.223 5.384 ( -3.747 9.732 -20.926) 23.380 5.870 ( 4.606 3.175 5.070) 7.550 5.920 ( -1.276 3.256 3.572) 4.999 6.296 ( 1.831 3.625 -6.383) 7.565 6.331 ( -1.547 1.796 -5.017) 5.548 6.372 ( 3.204 -2.824 -3.356) 5.432 6.402 ( -0.189 -0.350 -2.357) 2.390 7.052 ( 6.544 0.598 0.152) 6.573 7.134 ( -2.191 0.413 0.621) 2.314 7.660 ( 3.570 -5.092 -7.462) 9.714 7.739 ( -4.357 -7.772 -8.548) 12.347 ======================= Grid point 155 (58/147) ======================= q-point: ( 0.00 0.38 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 237 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.603 ( 0.000 4.986 -0.628) 5.025 1.685 ( 0.000 8.770 0.406) 8.780 1.729 ( 0.000 2.364 1.232) 2.665 1.783 ( 0.000 7.932 1.270) 8.033 1.964 ( 0.000 5.629 -2.116) 6.014 2.188 ( 0.000 2.082 0.460) 2.132 2.265 ( 0.000 -2.950 0.884) 3.079 2.548 ( 0.000 -2.982 -2.473) 3.874 3.034 ( 0.000 10.557 -4.643) 11.533 3.218 ( 0.000 7.719 -7.133) 10.510 3.474 ( 0.000 8.250 -7.664) 11.261 3.501 ( 0.000 8.639 -10.402) 13.522 5.596 ( 0.000 15.008 -24.983) 29.144 5.643 ( 0.000 13.261 -24.751) 28.080 5.723 ( 0.000 4.095 2.326) 4.709 6.018 ( 0.000 4.459 -0.539) 4.492 6.159 ( 0.000 -2.987 -7.418) 7.997 6.328 ( 0.000 -4.517 -6.343) 7.787 6.346 ( 0.000 -2.227 -2.467) 3.324 6.372 ( 0.000 1.718 -6.717) 6.933 6.905 ( 0.000 1.531 -7.622) 7.774 7.114 ( 0.000 -2.890 -7.830) 8.347 7.549 ( 0.000 -4.272 -5.219) 6.744 7.619 ( 0.000 -9.357 -9.794) 13.546 ======================= Grid point 156 (59/147) ======================= q-point: ( 0.20 0.38 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 391 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.615 ( 1.323 5.488 -0.502) 5.667 1.687 ( 0.205 8.417 0.208) 8.422 1.718 ( -1.051 3.743 0.638) 3.940 1.762 ( -2.136 7.285 1.291) 7.701 1.996 ( 3.270 5.162 -1.986) 6.425 2.200 ( 0.309 2.497 0.697) 2.611 2.276 ( 1.642 -3.586 0.940) 4.055 2.499 ( -4.581 -1.926 -1.780) 5.279 3.082 ( 5.126 10.487 -5.366) 12.847 3.257 ( 3.748 7.529 -7.887) 11.529 3.443 ( -3.383 8.481 -7.592) 11.875 3.482 ( -2.045 8.378 -10.101) 13.282 5.583 ( -0.391 16.014 -23.854) 28.734 5.625 ( -1.018 11.096 -21.199) 23.949 5.828 ( 8.166 5.594 -0.960) 9.945 6.011 ( -0.289 4.985 -1.295) 5.159 6.208 ( 4.173 -4.561 -5.430) 8.228 6.313 ( -1.348 -3.294 -6.154) 7.109 6.342 ( 0.060 -1.540 -5.933) 6.129 6.386 ( 0.902 -0.661 -5.014) 5.137 6.953 ( 5.204 1.768 -7.152) 9.020 7.130 ( 1.507 -1.421 -6.873) 7.178 7.540 ( -0.780 -5.348 -6.446) 8.411 7.611 ( -1.120 -9.298 -9.822) 13.571 ======================= Grid point 157 (60/147) ======================= q-point: ( 0.40 0.38 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 391 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.651 ( 2.577 6.617 -0.152) 7.103 1.690 ( -0.408 7.354 -0.316) 7.372 1.699 ( -0.653 6.321 0.303) 6.362 1.717 ( -2.324 6.030 1.023) 6.543 2.073 ( 5.012 4.060 -1.593) 6.644 2.162 ( -4.276 2.879 -0.442) 5.174 2.334 ( 4.213 -2.991 1.259) 5.318 2.413 ( -4.581 -1.760 0.148) 4.910 3.202 ( 7.509 10.256 -6.909) 14.467 3.312 ( -1.300 9.272 -9.197) 13.124 3.376 ( -0.645 7.579 -7.133) 10.427 3.430 ( -3.623 7.793 -9.340) 12.692 5.590 ( 0.863 15.406 -23.417) 28.043 5.607 ( -0.978 13.017 -22.183) 25.738 5.952 ( 4.922 5.172 0.829) 7.187 6.004 ( -1.116 5.395 0.320) 5.519 6.266 ( 1.942 -5.454 -6.279) 8.541 6.293 ( -1.093 -4.179 -6.385) 7.708 6.360 ( 1.967 -1.483 -6.382) 6.841 6.389 ( -0.794 -1.773 -5.171) 5.524 7.070 ( 6.548 2.140 -5.348) 8.721 7.144 ( -1.081 1.402 -4.745) 5.065 7.535 ( 0.806 -7.830 -9.253) 12.148 7.573 ( -2.800 -9.166 -10.266) 14.044 ======================= Grid point 160 (61/147) ======================= q-point: ( 0.00 0.46 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 237 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.689 ( 0.000 3.676 -1.803) 4.095 1.738 ( 0.000 -1.144 -1.045) 1.550 1.812 ( 0.000 4.552 0.452) 4.574 1.860 ( 0.000 0.138 0.979) 0.989 2.070 ( 0.000 5.152 -2.163) 5.587 2.160 ( 0.000 -4.119 -1.613) 4.424 2.309 ( 0.000 6.577 -1.728) 6.800 2.448 ( 0.000 -6.839 -2.231) 7.194 3.213 ( 0.000 7.158 -7.907) 10.666 3.289 ( 0.000 -0.350 -8.180) 8.188 3.597 ( 0.000 3.950 -10.296) 11.027 3.612 ( 0.000 2.542 -11.144) 11.430 5.800 ( 0.000 6.358 -12.771) 14.266 5.804 ( 0.000 3.663 -1.593) 3.994 5.925 ( 0.000 11.314 -19.570) 22.605 6.081 ( 0.000 -1.821 -10.012) 10.176 6.162 ( 0.000 5.879 -13.741) 14.946 6.221 ( 0.000 -2.491 -4.990) 5.577 6.281 ( 0.000 -4.144 -2.744) 4.970 6.331 ( 0.000 -6.472 -12.132) 13.750 6.960 ( 0.000 3.951 -13.931) 14.481 7.043 ( 0.000 -4.268 -13.494) 14.153 7.472 ( 0.000 -2.762 -5.260) 5.941 7.479 ( 0.000 -4.081 -7.586) 8.614 ======================= Grid point 161 (62/147) ======================= q-point: ( 0.20 0.46 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 391 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.705 ( 1.648 3.555 -1.826) 4.323 1.745 ( 0.788 -0.490 -1.290) 1.589 1.806 ( -0.677 4.077 0.078) 4.133 1.842 ( -1.847 0.773 0.428) 2.047 2.094 ( 2.627 4.938 -2.007) 5.943 2.185 ( 2.769 -4.352 -1.275) 5.314 2.296 ( -1.743 5.883 -1.418) 6.297 2.418 ( -3.116 -5.916 -1.800) 6.925 3.257 ( 4.684 6.883 -8.443) 11.858 3.329 ( 4.094 -0.171 -8.752) 9.664 3.569 ( -3.058 4.132 -10.276) 11.490 3.589 ( -2.574 2.306 -11.027) 11.556 5.818 ( 1.868 8.218 -13.750) 16.128 5.836 ( 3.003 6.940 -6.585) 10.027 5.978 ( 4.656 8.567 -15.864) 18.621 6.091 ( 1.152 -0.341 -10.615) 10.683 6.149 ( -1.260 1.132 -7.163) 7.360 6.229 ( 0.631 -2.120 -7.721) 8.031 6.262 ( -1.556 -5.022 -6.225) 8.148 6.329 ( -0.322 -5.999 -9.000) 10.821 7.017 ( 6.009 4.447 -13.048) 15.038 7.094 ( 5.281 -2.792 -12.403) 13.766 7.443 ( -2.957 -3.051 -6.717) 7.948 7.466 ( -2.010 -5.015 -7.283) 9.069 ======================= Grid point 162 (63/147) ======================= q-point: ( 0.40 0.46 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 391 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.746 ( 2.771 2.999 -1.554) 4.370 1.764 ( 1.259 1.117 -1.391) 2.183 1.788 ( -1.236 2.759 -0.775) 3.121 1.799 ( -2.801 1.873 -0.620) 3.426 2.159 ( 4.400 4.909 -1.693) 6.806 2.240 ( -3.933 5.041 -1.287) 6.522 2.256 ( 4.513 -4.663 -0.806) 6.539 2.345 ( -4.779 -4.980 -0.969) 6.970 3.366 ( 6.835 6.144 -9.468) 13.195 3.420 ( 5.338 1.096 -9.933) 11.329 3.489 ( -5.468 4.362 -9.944) 12.158 3.522 ( -4.729 1.452 -10.558) 11.660 5.859 ( 2.383 12.125 -16.700) 20.775 5.881 ( 0.804 13.031 -14.793) 19.731 6.036 ( 2.452 0.379 -8.571) 8.923 6.101 ( -3.955 -1.053 -4.037) 5.749 6.150 ( 4.758 -1.034 -9.340) 10.533 6.218 ( -2.383 -0.081 -8.081) 8.426 6.269 ( 2.447 -7.006 -7.676) 10.677 6.312 ( -1.744 -6.125 -7.333) 9.712 7.151 ( 7.647 5.889 -10.050) 13.934 7.199 ( 4.291 3.207 -9.086) 10.547 7.375 ( -3.298 -6.900 -9.450) 12.157 7.403 ( -4.521 -7.698 -9.029) 12.698 ======================= Grid point 195 (64/147) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.002 ( 0.000 0.000 11.632) 11.632 1.289 ( 0.000 0.000 12.472) 12.472 1.442 ( 0.000 0.000 7.802) 7.802 1.560 ( 0.000 0.000 5.489) 5.489 1.728 ( 0.000 0.000 1.553) 1.553 1.762 ( 0.000 0.000 7.167) 7.167 1.910 ( 0.000 0.000 18.809) 18.809 2.050 ( 0.000 0.000 1.500) 1.500 2.703 ( 0.000 0.000 -0.467) 0.467 2.777 ( 0.000 0.000 9.614) 9.614 2.999 ( 0.000 0.000 14.226) 14.226 3.067 ( 0.000 0.000 7.916) 7.916 5.361 ( 0.000 0.000 28.931) 28.931 5.582 ( 0.000 0.000 1.864) 1.864 5.731 ( 0.000 0.000 21.935) 21.935 5.981 ( 0.000 0.000 9.103) 9.103 6.059 ( 0.000 0.000 0.857) 0.857 6.126 ( 0.000 0.000 -1.677) 1.677 6.257 ( 0.000 0.000 4.550) 4.550 6.282 ( 0.000 0.000 9.989) 9.989 6.753 ( 0.000 0.000 8.391) 8.391 7.085 ( 0.000 0.000 8.875) 8.875 7.651 ( 0.000 0.000 8.241) 8.241 8.167 ( 0.000 0.000 -3.654) 3.654 ======================= Grid point 196 (65/147) ======================= q-point: ( 0.20 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.043 ( 4.286 0.000 11.745) 12.502 1.317 ( 2.997 0.000 11.687) 12.065 1.428 ( -5.105 0.000 7.852) 9.365 1.543 ( 2.769 0.000 6.930) 7.463 1.622 ( -6.816 0.000 5.389) 8.689 1.855 ( 5.393 0.000 3.705) 6.543 1.910 ( -1.762 0.000 13.442) 13.557 2.038 ( -1.338 0.000 1.641) 2.117 2.591 ( -3.507 0.000 7.872) 8.618 2.864 ( 1.371 0.000 8.933) 9.037 2.993 ( -0.184 0.000 10.663) 10.664 3.064 ( 0.193 0.000 8.958) 8.960 5.391 ( 3.275 0.000 28.176) 28.366 5.643 ( 6.146 0.000 2.313) 6.566 5.679 ( -4.974 0.000 22.187) 22.737 5.993 ( -4.804 0.000 2.653) 5.488 6.030 ( 4.506 0.000 9.067) 10.125 6.234 ( 7.555 0.000 -2.726) 8.032 6.241 ( -1.777 0.000 5.043) 5.347 6.302 ( 1.828 0.000 8.074) 8.278 6.786 ( 3.967 0.000 8.387) 9.278 7.073 ( -1.706 0.000 8.429) 8.600 7.711 ( 6.883 0.000 6.136) 9.221 8.147 ( -2.513 0.000 -3.720) 4.489 ======================= Grid point 197 (66/147) ======================= q-point: ( 0.40 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.146 ( 6.940 0.000 11.796) 13.687 1.287 ( -8.540 0.000 10.769) 13.744 1.393 ( 5.261 0.000 9.753) 11.081 1.501 ( -6.516 0.000 7.493) 9.930 1.659 ( 8.473 0.000 4.962) 9.819 1.816 ( -7.999 0.000 6.535) 10.329 1.940 ( 4.096 0.000 2.694) 4.902 2.002 ( -2.694 0.000 2.043) 3.381 2.635 ( 7.154 0.000 12.840) 14.699 2.786 ( -8.058 0.000 13.243) 15.502 3.022 ( 2.631 0.000 8.294) 8.702 3.060 ( -1.203 0.000 9.009) 9.089 5.472 ( 5.384 0.000 26.238) 26.785 5.576 ( -6.001 0.000 23.900) 24.642 5.772 ( 7.402 0.000 3.295) 8.102 5.895 ( -6.131 0.000 3.716) 7.169 6.117 ( 4.740 0.000 7.927) 9.236 6.193 ( -3.487 0.000 6.334) 7.231 6.326 ( 2.268 0.000 0.572) 2.339 6.332 ( 1.123 0.000 4.300) 4.444 6.894 ( 7.211 0.000 7.507) 10.409 7.011 ( -5.186 0.000 7.689) 9.274 7.883 ( 10.978 0.000 0.923) 11.017 8.059 ( -7.579 0.000 -2.814) 8.085 ======================= Grid point 200 (67/147) ======================= q-point: ( 0.00 0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.057 ( 0.000 5.586 9.978) 11.435 1.168 ( 0.000 -8.829 18.252) 20.275 1.428 ( 0.000 -1.524 6.081) 6.269 1.544 ( 0.000 -0.980 6.293) 6.369 1.775 ( 0.000 0.765 5.495) 5.548 1.808 ( 0.000 7.314 1.447) 7.456 2.054 ( 0.000 12.570 13.936) 18.768 2.091 ( 0.000 4.549 1.836) 4.906 2.722 ( 0.000 1.493 0.841) 1.714 2.769 ( 0.000 -1.050 8.776) 8.838 3.014 ( 0.000 1.420 12.370) 12.451 3.082 ( 0.000 1.613 6.486) 6.684 5.247 ( 0.000 -10.644 24.185) 26.423 5.593 ( 0.000 1.189 2.262) 2.556 5.611 ( 0.000 -10.256 17.660) 20.422 5.996 ( 0.000 1.070 6.364) 6.453 6.079 ( 0.000 2.146 2.853) 3.570 6.155 ( 0.000 1.831 -2.130) 2.809 6.262 ( 0.000 0.567 4.657) 4.691 6.328 ( 0.000 3.444 9.158) 9.784 6.778 ( 0.000 2.387 6.625) 7.042 7.123 ( 0.000 3.494 8.387) 9.086 7.648 ( 0.000 -0.553 5.227) 5.256 8.122 ( 0.000 -4.505 -4.406) 6.301 ======================= Grid point 201 (68/147) ======================= q-point: ( 0.20 0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 390 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.085 ( 3.023 3.961 11.114) 12.180 1.202 ( 3.193 -7.882 15.425) 17.614 1.413 ( -2.362 -1.327 8.193) 8.630 1.500 ( -3.711 -1.361 5.699) 6.935 1.743 ( -0.608 7.064 5.121) 8.747 1.877 ( 4.709 2.921 2.276) 5.991 2.027 ( -3.422 10.278 9.362) 14.318 2.081 ( -1.288 4.820 2.586) 5.619 2.618 ( -2.704 2.438 8.424) 9.177 2.865 ( 2.762 -0.168 7.468) 7.964 2.999 ( -1.440 0.734 10.012) 10.141 3.078 ( -0.093 1.394 7.270) 7.403 5.280 ( 3.564 -10.335 23.407) 25.834 5.558 ( -3.377 -9.209 17.336) 19.918 5.685 ( 6.459 2.262 3.227) 7.566 6.012 ( -1.439 0.923 7.515) 7.707 6.021 ( -0.162 0.244 2.369) 2.387 6.228 ( -0.501 0.149 3.419) 3.458 6.277 ( 5.821 2.194 -0.562) 6.247 6.346 ( 1.672 3.302 7.511) 8.373 6.816 ( 4.392 2.841 6.689) 8.491 7.112 ( -1.592 3.631 7.770) 8.723 7.698 ( 5.736 -1.620 3.873) 7.108 8.103 ( -2.505 -4.505 -4.420) 6.790 ======================= Grid point 202 (69/147) ======================= q-point: ( 0.40 0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 390 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.159 ( 4.884 1.056 11.643) 12.670 1.235 ( -1.695 -4.908 11.743) 12.840 1.370 ( 0.489 -0.102 10.624) 10.636 1.430 ( -4.300 -3.048 7.790) 9.405 1.785 ( 5.204 8.416 3.677) 10.556 1.900 ( -5.707 6.322 2.879) 8.990 1.983 ( 2.717 5.186 4.137) 7.169 2.042 ( -2.936 4.292 2.636) 5.830 2.667 ( 6.968 3.174 12.116) 14.333 2.811 ( -7.408 2.396 11.866) 14.192 3.016 ( 2.938 -0.566 7.248) 7.841 3.065 ( -1.853 0.351 7.506) 7.739 5.367 ( 5.686 -9.727 21.723) 24.471 5.473 ( -5.721 -9.416 19.823) 22.679 5.811 ( 6.923 3.570 3.390) 8.494 5.925 ( -5.669 2.733 4.158) 7.543 6.094 ( 4.926 -1.797 6.010) 7.976 6.177 ( -3.992 -0.944 5.379) 6.765 6.365 ( 2.468 2.683 0.538) 3.685 6.374 ( 0.983 3.048 4.156) 5.247 6.930 ( 7.514 3.478 6.283) 10.394 7.052 ( -5.281 3.770 6.771) 9.378 7.849 ( 10.119 -3.506 -0.182) 10.710 8.016 ( -7.370 -4.363 -3.505) 9.254 ======================= Grid point 205 (70/147) ======================= q-point: ( 0.00 0.15 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.055 ( 0.000 -0.864 18.042) 18.063 1.205 ( 0.000 9.311 6.692) 11.466 1.434 ( 0.000 3.289 5.887) 6.743 1.534 ( 0.000 -0.046 6.932) 6.932 1.782 ( 0.000 0.121 3.306) 3.308 1.971 ( 0.000 8.608 2.634) 9.002 2.242 ( 0.000 11.173 1.056) 11.223 2.304 ( 0.000 11.502 6.031) 12.987 2.727 ( 0.000 -3.284 6.297) 7.102 2.750 ( 0.000 1.559 3.480) 3.813 3.046 ( 0.000 1.815 7.448) 7.666 3.127 ( 0.000 2.693 2.857) 3.926 5.006 ( 0.000 -12.816 12.281) 17.750 5.400 ( 0.000 -10.750 9.097) 14.083 5.627 ( 0.000 2.257 2.649) 3.480 6.006 ( 0.000 -0.152 2.570) 2.575 6.139 ( 0.000 3.638 5.571) 6.654 6.170 ( 0.000 -0.390 -3.346) 3.368 6.279 ( 0.000 1.248 3.481) 3.698 6.376 ( 0.000 1.146 5.301) 5.423 6.832 ( 0.000 2.672 2.392) 3.587 7.189 ( 0.000 2.314 5.969) 6.402 7.617 ( 0.000 -2.688 -0.932) 2.845 7.998 ( 0.000 -8.146 -6.551) 10.453 ======================= Grid point 206 (71/147) ======================= q-point: ( 0.20 0.15 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 390 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.086 ( 3.326 -0.248 16.492) 16.825 1.219 ( 0.969 7.637 6.296) 9.945 1.423 ( -1.183 3.413 7.699) 8.504 1.498 ( -3.462 0.849 6.692) 7.582 1.812 ( 3.255 1.005 3.949) 5.215 1.995 ( 2.409 8.037 1.777) 8.577 2.227 ( -1.925 10.498 1.690) 10.806 2.239 ( -6.359 9.831 3.859) 12.327 2.671 ( 0.337 2.791 8.451) 8.906 2.847 ( 4.928 -1.417 4.392) 6.752 3.025 ( -2.586 1.937 7.017) 7.725 3.113 ( -1.385 1.971 3.168) 3.980 5.046 ( 4.249 -12.502 11.983) 17.831 5.357 ( -3.948 -10.524 9.644) 14.810 5.743 ( 9.943 3.446 2.154) 10.742 5.997 ( 0.397 -1.261 3.905) 4.123 6.066 ( -4.006 2.815 3.344) 5.929 6.237 ( -1.654 0.616 2.334) 2.926 6.306 ( 6.217 0.793 -0.698) 6.306 6.392 ( 1.439 1.090 4.306) 4.669 6.879 ( 5.239 3.078 2.541) 6.586 7.182 ( -1.088 2.663 5.324) 6.052 7.643 ( 3.380 -3.893 -1.371) 5.334 7.979 ( -2.444 -8.093 -6.484) 10.654 ======================= Grid point 207 (72/147) ======================= q-point: ( 0.40 0.15 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 390 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.161 ( 4.345 1.129 12.454) 13.238 1.218 ( -1.541 3.957 7.516) 8.632 1.404 ( -0.263 3.822 9.677) 10.408 1.432 ( -3.217 2.521 7.862) 8.861 1.897 ( 6.078 2.852 2.941) 7.329 2.006 ( -3.870 4.751 0.896) 6.193 2.143 ( -0.524 9.776 3.671) 10.455 2.185 ( -3.043 10.642 2.275) 11.300 2.745 ( 6.706 4.356 9.152) 12.153 2.865 ( -4.712 2.682 7.632) 9.362 3.006 ( 2.650 -0.105 4.511) 5.233 3.072 ( -3.335 0.417 3.701) 4.999 5.147 ( 6.507 -11.766 11.217) 17.510 5.265 ( -6.146 -10.998 10.342) 16.300 5.895 ( 6.138 4.737 3.900) 8.679 5.987 ( -4.440 3.165 5.594) 7.812 6.061 ( 5.942 -1.251 2.000) 6.393 6.169 ( -5.169 0.289 2.602) 5.794 6.397 ( 2.841 0.354 -0.386) 2.889 6.414 ( 0.570 0.720 1.950) 2.155 7.007 ( 7.996 3.680 2.886) 9.263 7.130 ( -5.039 3.517 4.004) 7.335 7.751 ( 8.124 -6.476 -3.443) 10.945 7.896 ( -6.860 -7.805 -5.696) 11.850 ======================= Grid point 210 (73/147) ======================= q-point: ( 0.00 0.23 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.169 ( 0.000 12.058 8.269) 14.621 1.401 ( 0.000 10.501 3.833) 11.179 1.544 ( 0.000 1.267 6.094) 6.224 1.556 ( 0.000 8.302 4.080) 9.251 1.791 ( 0.000 1.037 1.402) 1.744 2.119 ( 0.000 6.281 3.362) 7.124 2.458 ( 0.000 4.381 0.145) 4.383 2.470 ( 0.000 7.937 4.451) 9.100 2.672 ( 0.000 1.180 -2.241) 2.533 2.797 ( 0.000 3.319 4.016) 5.210 3.086 ( 0.000 2.501 0.456) 2.542 3.176 ( 0.000 2.415 -0.916) 2.583 4.806 ( 0.000 -6.604 -3.323) 7.393 5.220 ( 0.000 -7.272 -1.448) 7.415 5.674 ( 0.000 2.505 2.337) 3.426 5.993 ( 0.000 -1.126 1.502) 1.877 6.145 ( 0.000 -2.046 -4.845) 5.259 6.204 ( 0.000 2.843 4.056) 4.953 6.306 ( 0.000 1.225 0.708) 1.415 6.374 ( 0.000 -1.183 1.057) 1.587 6.859 ( 0.000 -0.363 -2.571) 2.597 7.180 ( 0.000 -3.597 -0.193) 3.603 7.558 ( 0.000 -3.058 -5.147) 5.987 7.815 ( 0.000 -10.593 -9.544) 14.258 ======================= Grid point 211 (74/147) ======================= q-point: ( 0.20 0.23 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 390 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.200 ( 3.305 11.499 7.652) 14.202 1.396 ( -0.818 10.227 3.579) 10.866 1.525 ( -1.886 2.333 5.739) 6.476 1.543 ( -1.361 7.700 5.761) 9.713 1.827 ( 4.019 1.032 1.589) 4.444 2.133 ( 0.553 5.503 2.003) 5.883 2.369 ( -6.680 4.682 0.780) 8.195 2.450 ( -2.227 8.523 4.114) 9.722 2.717 ( 4.421 3.354 0.162) 5.551 2.846 ( 4.503 1.927 2.109) 5.333 3.070 ( -2.119 2.744 0.765) 3.550 3.152 ( -2.561 2.137 -0.827) 3.436 4.848 ( 4.527 -6.723 -2.931) 8.619 5.181 ( -3.957 -6.952 -1.380) 8.118 5.805 ( 11.879 2.608 2.732) 12.465 5.969 ( -0.933 -1.448 1.949) 2.601 6.120 ( -2.561 2.792 0.661) 3.846 6.240 ( 0.298 -0.767 -2.164) 2.315 6.314 ( 2.880 0.237 0.236) 2.899 6.389 ( 1.127 -1.217 0.723) 1.810 6.911 ( 5.770 -0.206 -2.172) 6.169 7.183 ( 0.046 -3.072 -0.002) 3.072 7.562 ( 0.864 -4.085 -5.896) 7.224 7.798 ( -2.208 -10.420 -9.492) 14.267 ======================= Grid point 212 (75/147) ======================= q-point: ( 0.40 0.23 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 390 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.278 ( 4.862 10.378 5.948) 12.912 1.358 ( -3.573 9.934 3.884) 11.249 1.498 ( -0.487 4.532 6.720) 8.120 1.512 ( -1.696 6.447 7.084) 9.727 1.931 ( 7.263 1.340 1.018) 7.456 2.071 ( -7.322 2.185 0.167) 7.643 2.329 ( 2.423 8.367 2.904) 9.182 2.394 ( -3.791 8.887 3.487) 10.272 2.820 ( 6.542 3.842 1.465) 7.727 2.906 ( -0.507 2.067 1.090) 2.391 3.030 ( 0.184 2.720 0.677) 2.809 3.089 ( -4.214 1.674 -0.469) 4.559 4.956 ( 7.030 -6.841 -2.281) 10.071 5.084 ( -6.626 -6.840 -1.733) 9.679 5.965 ( 3.517 1.710 5.986) 7.151 6.005 ( 2.068 -0.887 6.831) 7.192 6.090 ( 3.020 4.043 -4.404) 6.697 6.193 ( -4.802 1.962 -2.404) 5.717 6.378 ( 2.664 -2.222 -1.534) 3.792 6.401 ( -0.047 -1.898 -0.572) 1.982 7.047 ( 8.097 0.059 -1.058) 8.166 7.159 ( -3.567 -1.043 0.108) 3.718 7.613 ( 5.132 -7.408 -7.893) 11.979 7.724 ( -5.942 -9.761 -9.172) 14.653 ======================= Grid point 215 (76/147) ======================= q-point: ( 0.00 0.31 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.453 ( 0.000 15.226 1.178) 15.272 1.552 ( 0.000 3.171 2.790) 4.223 1.631 ( 0.000 9.420 2.929) 9.865 1.701 ( 0.000 5.493 2.547) 6.054 1.829 ( 0.000 3.045 -0.987) 3.201 2.197 ( 0.000 1.719 2.478) 3.016 2.426 ( 0.000 -7.340 4.917) 8.835 2.503 ( 0.000 0.988 -2.618) 2.799 2.861 ( 0.000 3.123 0.403) 3.148 2.866 ( 0.000 13.011 -7.638) 15.087 3.153 ( 0.000 4.550 -7.652) 8.902 3.229 ( 0.000 3.246 -4.887) 5.867 4.793 ( 0.000 6.029 -18.220) 19.192 5.141 ( 0.000 -0.309 -11.558) 11.562 5.722 ( 0.000 2.413 1.550) 2.868 5.968 ( 0.000 -1.348 -0.510) 1.441 6.095 ( 0.000 -3.095 -5.923) 6.683 6.236 ( 0.000 -0.105 -3.058) 3.060 6.312 ( 0.000 -0.851 -0.496) 0.985 6.337 ( 0.000 -2.521 -2.326) 3.430 6.808 ( 0.000 -4.735 -7.734) 9.069 7.062 ( 0.000 -7.886 -8.077) 11.289 7.498 ( 0.000 -3.355 -6.355) 7.187 7.600 ( 0.000 -11.230 -11.786) 16.279 ======================= Grid point 216 (77/147) ======================= q-point: ( 0.20 0.31 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 390 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.465 ( 1.325 13.689 1.230) 13.808 1.563 ( 1.161 4.167 3.271) 5.423 1.607 ( -2.412 8.553 2.322) 9.185 1.689 ( -1.617 6.291 3.580) 7.417 1.864 ( 3.892 2.976 -1.346) 5.081 2.197 ( -1.601 1.238 0.713) 2.146 2.410 ( -1.208 -2.192 2.393) 3.463 2.481 ( -0.942 -1.160 2.325) 2.764 2.875 ( 2.170 7.801 -3.734) 8.917 2.909 ( 3.515 6.874 -5.598) 9.536 3.140 ( -1.510 4.645 -7.120) 8.634 3.203 ( -2.673 3.368 -4.724) 6.388 4.827 ( 3.715 5.272 -17.197) 18.367 5.113 ( -3.165 0.384 -11.915) 12.334 5.844 ( 11.127 1.648 2.360) 11.493 5.944 ( -0.701 -1.212 -0.042) 1.401 6.161 ( 3.525 0.450 -4.945) 6.089 6.202 ( -1.579 -2.685 -5.358) 6.198 6.307 ( -0.487 -1.475 -0.629) 1.676 6.351 ( 0.721 -2.682 -2.650) 3.838 6.863 ( 6.022 -4.648 -7.097) 10.404 7.077 ( 1.637 -6.877 -6.849) 9.843 7.484 ( -1.340 -4.381 -7.733) 8.988 7.587 ( -1.737 -10.877 -11.703) 16.071 ======================= Grid point 217 (78/147) ======================= q-point: ( 0.40 0.31 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 390 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.501 ( 2.639 10.955 1.373) 11.351 1.555 ( -3.109 8.896 1.696) 9.575 1.594 ( 2.345 5.808 4.078) 7.475 1.645 ( -2.983 6.554 4.405) 8.441 1.965 ( 7.076 2.409 -1.800) 7.689 2.104 ( -7.644 1.418 -1.697) 7.957 2.427 ( 2.611 1.115 3.324) 4.372 2.467 ( -1.332 -0.828 4.487) 4.753 2.932 ( 3.640 6.856 -6.245) 9.963 2.964 ( 1.345 4.839 -6.505) 8.219 3.109 ( -0.792 5.213 -5.507) 7.625 3.143 ( -3.572 3.920 -4.528) 6.974 4.919 ( 6.082 3.623 -15.166) 16.737 5.030 ( -5.779 1.839 -13.196) 14.523 5.964 ( 2.821 -0.780 0.909) 3.065 5.998 ( 2.108 0.095 6.053) 6.411 6.156 ( 2.428 1.166 -7.784) 8.237 6.223 ( -1.858 0.661 -5.522) 5.863 6.314 ( 2.115 -4.425 -2.545) 5.526 6.348 ( -1.087 -3.246 -3.201) 4.687 7.005 ( 8.295 -4.078 -4.953) 10.487 7.097 ( -1.014 -4.432 -4.005) 6.059 7.471 ( 0.901 -7.449 -11.106) 13.403 7.529 ( -4.382 -10.093 -12.116) 16.366 ======================= Grid point 220 (79/147) ======================= q-point: ( 0.00 0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.603 ( 0.000 2.727 0.585) 2.789 1.694 ( 0.000 8.932 0.377) 8.940 1.751 ( 0.000 0.002 0.794) 0.794 1.809 ( 0.000 7.545 1.504) 7.693 1.911 ( 0.000 5.251 -2.958) 6.027 2.202 ( 0.000 -0.367 0.656) 0.752 2.276 ( 0.000 -7.187 0.415) 7.199 2.492 ( 0.000 -2.603 -3.058) 4.016 2.933 ( 0.000 4.726 -5.491) 7.245 3.062 ( 0.000 6.175 -8.208) 10.271 3.259 ( 0.000 6.047 -13.792) 15.059 3.301 ( 0.000 3.967 -9.416) 10.218 5.042 ( 0.000 19.070 -26.580) 32.713 5.221 ( 0.000 8.528 -18.282) 20.173 5.765 ( 0.000 1.739 0.679) 1.867 5.934 ( 0.000 -3.130 -7.619) 8.237 6.029 ( 0.000 -3.523 -5.920) 6.889 6.176 ( 0.000 -5.344 -8.896) 10.378 6.263 ( 0.000 -5.425 -4.426) 7.002 6.279 ( 0.000 -3.408 -4.685) 5.794 6.701 ( 0.000 -5.003 -12.835) 13.776 6.901 ( 0.000 -8.284 -13.237) 15.616 7.408 ( 0.000 -7.669 -10.650) 13.124 7.424 ( 0.000 -4.185 -6.655) 7.861 ======================= Grid point 221 (80/147) ======================= q-point: ( 0.20 0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 390 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.616 ( 1.465 3.284 0.581) 3.643 1.691 ( -0.260 7.703 0.193) 7.710 1.728 ( -1.766 2.283 0.328) 2.905 1.795 ( -1.836 5.360 2.142) 6.057 1.945 ( 3.446 5.130 -3.033) 6.885 2.204 ( -1.281 0.571 -0.840) 1.635 2.299 ( 2.915 -7.164 1.599) 7.897 2.464 ( -2.316 -2.215 -1.631) 3.595 2.962 ( 3.201 4.861 -6.626) 8.819 3.081 ( 1.787 6.385 -9.478) 11.567 3.242 ( -1.845 5.465 -13.104) 14.317 3.279 ( -2.284 4.136 -9.369) 10.493 5.057 ( 1.751 17.927 -25.397) 31.135 5.207 ( -1.549 9.372 -18.742) 21.012 5.872 ( 9.884 0.804 1.565) 10.040 5.917 ( -0.064 -2.132 -7.255) 7.562 6.094 ( 3.001 -5.853 -7.570) 10.028 6.160 ( 0.201 -2.874 -8.205) 8.696 6.232 ( -2.316 -6.712 -4.733) 8.533 6.292 ( 0.282 -3.484 -5.187) 6.254 6.760 ( 6.619 -4.510 -12.329) 14.702 6.947 ( 4.843 -6.348 -11.156) 13.718 7.370 ( -3.460 -6.991 -10.401) 13.002 7.419 ( -1.665 -5.985 -8.329) 10.391 ======================= Grid point 222 (81/147) ======================= q-point: ( 0.40 0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 390 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.654 ( 2.357 4.846 0.330) 5.399 1.683 ( -0.838 5.150 -0.302) 5.227 1.709 ( 0.383 4.486 0.924) 4.596 1.747 ( -3.065 3.935 2.158) 5.435 2.028 ( 5.599 4.022 -2.919) 7.487 2.135 ( -5.714 2.210 -2.440) 6.594 2.369 ( 3.998 -5.683 2.283) 7.313 2.425 ( -2.282 -3.533 1.078) 4.342 3.039 ( 4.791 5.671 -9.532) 12.082 3.101 ( -0.814 7.070 -11.707) 13.700 3.206 ( -0.887 4.019 -10.294) 11.086 3.231 ( -2.661 4.490 -9.738) 11.049 5.104 ( 3.253 15.155 -22.962) 27.704 5.164 ( -3.107 11.843 -20.396) 23.789 5.948 ( 3.408 -1.733 -5.698) 6.862 6.008 ( -0.044 0.988 1.113) 1.489 6.089 ( 3.501 -7.680 -10.962) 13.835 6.178 ( -4.002 -6.467 -5.707) 9.508 6.229 ( 4.163 -3.615 -5.839) 8.030 6.281 ( -1.660 -3.944 -5.924) 7.308 6.926 ( 10.314 -2.649 -9.010) 13.949 7.030 ( 1.326 -1.876 -6.167) 6.581 7.307 ( -1.681 -9.215 -13.343) 16.303 7.355 ( -4.891 -7.755 -10.777) 14.149 ======================= Grid point 225 (82/147) ======================= q-point: ( 0.00 0.46 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.660 ( 0.000 3.075 -1.125) 3.274 1.717 ( 0.000 -2.633 -0.985) 2.811 1.822 ( 0.000 4.784 0.616) 4.824 1.880 ( 0.000 -0.452 1.127) 1.214 2.015 ( 0.000 5.361 -3.227) 6.257 2.126 ( 0.000 -6.237 -1.699) 6.464 2.268 ( 0.000 5.552 -2.364) 6.034 2.399 ( 0.000 -6.640 -2.618) 7.137 3.035 ( 0.000 5.191 -9.788) 11.080 3.104 ( 0.000 -1.255 -10.203) 10.280 3.354 ( 0.000 2.974 -14.582) 14.882 3.363 ( 0.000 1.840 -12.908) 13.039 5.453 ( 0.000 15.583 -19.647) 25.077 5.475 ( 0.000 22.505 -25.326) 33.880 5.731 ( 0.000 -9.828 -9.655) 13.778 5.801 ( 0.000 -8.816 -14.452) 16.928 5.973 ( 0.000 -1.567 -5.714) 5.925 6.052 ( 0.000 -11.161 -13.454) 17.481 6.146 ( 0.000 0.753 -4.984) 5.041 6.206 ( 0.000 -3.979 -5.618) 6.884 6.669 ( 0.000 1.942 -14.545) 14.674 6.756 ( 0.000 -6.426 -15.018) 16.335 7.324 ( 0.000 -1.086 -7.534) 7.612 7.349 ( 0.000 -3.109 -6.516) 7.220 ======================= Grid point 226 (83/147) ======================= q-point: ( 0.20 0.46 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 390 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.674 ( 1.581 2.726 -1.236) 3.385 1.718 ( 0.299 -1.698 -1.357) 2.194 1.807 ( -1.597 4.060 0.078) 4.363 1.851 ( -2.837 -0.035 0.619) 2.904 2.046 ( 3.134 5.328 -2.782) 6.778 2.161 ( 3.656 -6.621 -1.084) 7.640 2.261 ( -1.300 5.304 -2.048) 5.832 2.381 ( -1.949 -6.005 -1.880) 6.587 3.066 ( 3.339 5.102 -10.638) 12.262 3.130 ( 2.812 -0.917 -10.926) 11.319 3.328 ( -2.833 2.911 -14.217) 14.786 3.341 ( -2.316 1.634 -13.063) 13.367 5.455 ( 0.213 16.042 -20.060) 25.687 5.470 ( -0.311 22.170 -24.704) 33.195 5.755 ( 1.616 -13.292 -14.739) 19.913 5.838 ( 3.274 -10.940 -14.189) 18.213 6.008 ( 2.092 -1.010 -5.219) 5.713 6.063 ( 2.802 -6.357 -8.172) 10.726 6.142 ( -0.463 1.023 -4.687) 4.820 6.208 ( -0.164 -4.675 -6.130) 7.711 6.739 ( 7.821 2.429 -14.239) 16.426 6.828 ( 7.774 -5.944 -14.029) 17.105 7.289 ( -4.085 -0.854 -7.739) 8.792 7.324 ( -3.213 -3.832 -6.976) 8.583 ======================= Grid point 227 (84/147) ======================= q-point: ( 0.40 0.46 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 390 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.718 ( 3.109 2.029 -1.202) 3.902 1.734 ( 1.444 0.448 -1.549) 2.165 1.771 ( -2.114 2.128 -0.845) 3.116 1.790 ( -3.687 0.391 -0.165) 3.712 2.120 ( 4.916 5.680 -2.144) 7.812 2.209 ( -4.322 5.452 -1.897) 7.211 2.244 ( 5.065 -6.734 -0.314) 8.432 2.328 ( -3.909 -6.166 -0.617) 7.327 3.148 ( 5.369 4.913 -12.351) 14.336 3.195 ( 3.486 1.254 -12.394) 12.936 3.258 ( -4.193 2.199 -13.278) 14.096 3.284 ( -3.865 0.532 -12.886) 13.464 5.460 ( 0.334 17.775 -21.502) 27.900 5.466 ( -0.261 20.660 -23.516) 31.303 5.793 ( 2.794 -14.876 -17.022) 22.778 5.846 ( -2.365 -16.851 -18.540) 25.165 6.061 ( 3.742 3.305 -2.005) 5.381 6.109 ( -0.821 1.119 -4.805) 5.002 6.147 ( 2.562 -4.109 -4.926) 6.908 6.191 ( -1.770 -4.967 -6.156) 8.105 6.934 ( 12.377 3.194 -11.194) 16.991 7.006 ( 9.833 -2.349 -10.129) 14.311 7.173 ( -7.888 -2.470 -9.850) 12.859 7.222 ( -8.015 -5.720 -8.840) 13.232 ======================= Grid point 260 (85/147) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.203 ( 0.000 0.000 9.206) 9.206 1.489 ( 0.000 0.000 7.976) 7.976 1.544 ( 0.000 0.000 2.856) 2.856 1.722 ( 0.000 0.000 9.873) 9.873 1.744 ( 0.000 0.000 0.093) 0.093 1.898 ( 0.000 0.000 6.380) 6.380 2.079 ( 0.000 0.000 1.278) 1.278 2.156 ( 0.000 0.000 5.523) 5.523 2.772 ( 0.000 0.000 7.314) 7.314 2.940 ( 0.000 0.000 6.616) 6.616 3.217 ( 0.000 0.000 6.832) 6.832 3.228 ( 0.000 0.000 8.824) 8.824 5.636 ( 0.000 0.000 4.128) 4.128 5.871 ( 0.000 0.000 21.916) 21.916 6.078 ( 0.000 0.000 -3.029) 3.029 6.119 ( 0.000 0.000 16.596) 16.596 6.131 ( 0.000 0.000 5.885) 5.885 6.164 ( 0.000 0.000 8.883) 8.883 6.356 ( 0.000 0.000 5.209) 5.209 6.429 ( 0.000 0.000 4.450) 4.450 6.930 ( 0.000 0.000 9.111) 9.111 7.223 ( 0.000 0.000 4.795) 4.795 7.807 ( 0.000 0.000 7.176) 7.176 8.098 ( 0.000 0.000 -3.194) 3.194 ======================= Grid point 261 (86/147) ======================= q-point: ( 0.20 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 217 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.247 ( 4.622 0.000 9.267) 10.356 1.505 ( 1.764 0.000 7.515) 7.719 1.555 ( -0.175 0.000 3.947) 3.951 1.699 ( -4.088 0.000 2.239) 4.661 1.700 ( -0.866 0.000 9.342) 9.382 1.936 ( 3.279 0.000 4.446) 5.524 2.070 ( -1.046 0.000 1.418) 1.762 2.084 ( -7.541 0.000 4.235) 8.649 2.781 ( 2.797 0.000 10.636) 10.998 3.002 ( 4.519 0.000 5.332) 6.989 3.183 ( -2.931 0.000 8.053) 8.570 3.235 ( 0.000 0.000 7.491) 7.491 5.701 ( 6.582 0.000 4.177) 7.796 5.888 ( 1.850 0.000 21.326) 21.406 6.064 ( -3.849 0.000 15.937) 16.395 6.072 ( -2.967 0.000 4.956) 5.776 6.184 ( 7.087 0.000 -2.102) 7.393 6.219 ( 3.778 0.000 9.704) 10.414 6.349 ( -0.777 0.000 5.644) 5.697 6.426 ( -0.502 0.000 3.712) 3.746 6.952 ( 2.533 0.000 8.123) 8.509 7.201 ( -2.562 0.000 4.314) 5.018 7.840 ( 3.680 0.000 6.307) 7.302 8.085 ( -1.629 0.000 -2.528) 3.007 ======================= Grid point 262 (87/147) ======================= q-point: ( 0.40 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 217 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.357 ( 7.106 0.000 9.400) 11.784 1.486 ( -6.606 0.000 8.461) 10.735 1.551 ( 3.295 0.000 6.275) 7.087 1.620 ( -4.288 0.000 4.513) 6.226 1.758 ( 6.932 0.000 5.153) 8.638 1.917 ( -9.966 0.000 3.742) 10.646 1.995 ( 3.014 0.000 2.778) 4.099 2.041 ( -2.076 0.000 1.874) 2.797 2.884 ( 7.671 0.000 11.518) 13.839 3.013 ( -4.934 0.000 9.191) 10.431 3.165 ( 2.334 0.000 6.163) 6.590 3.216 ( -2.244 0.000 6.336) 6.722 5.844 ( 8.437 0.000 4.783) 9.699 5.934 ( 3.082 0.000 19.768) 20.007 5.983 ( -6.592 0.000 5.711) 8.722 5.995 ( -3.657 0.000 17.748) 18.121 6.282 ( 3.041 0.000 8.311) 8.850 6.321 ( 6.554 0.000 -1.420) 6.706 6.326 ( -1.847 0.000 6.797) 7.043 6.401 ( -2.532 0.000 1.629) 3.011 7.025 ( 5.408 0.000 5.599) 7.784 7.128 ( -5.361 0.000 4.008) 6.693 7.932 ( 5.951 0.000 3.374) 6.841 8.031 ( -4.480 0.000 -0.254) 4.487 ======================= Grid point 265 (88/147) ======================= q-point: ( 0.00 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 237 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.234 ( 0.000 3.277 8.325) 8.947 1.466 ( 0.000 -2.491 11.813) 12.073 1.529 ( 0.000 -0.769 3.800) 3.877 1.702 ( 0.000 -0.885 8.456) 8.502 1.832 ( 0.000 7.509 1.309) 7.622 1.880 ( 0.000 -1.596 5.501) 5.728 2.127 ( 0.000 4.848 1.448) 5.060 2.217 ( 0.000 5.507 2.402) 6.008 2.801 ( 0.000 2.586 6.849) 7.320 2.920 ( 0.000 -2.227 6.291) 6.673 3.202 ( 0.000 -1.469 5.399) 5.596 3.212 ( 0.000 -1.648 7.550) 7.728 5.647 ( 0.000 0.999 3.591) 3.727 5.692 ( 0.000 -15.927 19.032) 24.817 5.953 ( 0.000 -14.062 16.054) 21.342 6.098 ( 0.000 -2.138 5.495) 5.897 6.118 ( 0.000 1.438 -1.046) 1.778 6.208 ( 0.000 3.151 7.795) 8.407 6.360 ( 0.000 0.270 4.593) 4.601 6.459 ( 0.000 1.197 3.847) 4.029 6.917 ( 0.000 -1.401 7.429) 7.560 7.246 ( 0.000 1.701 3.721) 4.091 7.747 ( 0.000 -6.012 4.503) 7.512 8.033 ( 0.000 -6.589 -4.520) 7.990 ======================= Grid point 266 (89/147) ======================= q-point: ( 0.20 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 391 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.270 ( 3.761 2.454 8.414) 9.537 1.479 ( 1.274 -2.706 11.567) 11.947 1.540 ( 0.932 -0.977 4.426) 4.628 1.636 ( -5.687 -1.369 7.386) 9.422 1.825 ( 0.122 7.738 3.385) 8.447 1.937 ( 4.100 0.175 4.092) 5.796 2.117 ( -1.157 4.940 1.840) 5.397 2.145 ( -6.856 5.504 1.786) 8.971 2.804 ( 2.198 2.059 9.656) 10.114 2.982 ( 4.601 -2.104 4.652) 6.873 3.169 ( -2.971 -1.411 6.812) 7.565 3.217 ( -0.217 -1.871 6.189) 6.469 5.684 ( 3.620 -7.920 11.055) 14.073 5.754 ( 6.268 -5.999 11.862) 14.697 5.918 ( -3.451 -12.940 15.407) 20.414 6.088 ( -2.337 -0.197 5.169) 5.676 6.149 ( 3.840 -1.863 4.164) 5.963 6.259 ( 5.193 3.010 3.002) 6.711 6.347 ( -1.361 -0.273 4.946) 5.137 6.457 ( -0.392 1.327 3.207) 3.493 6.945 ( 3.135 -0.841 6.416) 7.190 7.223 ( -2.654 1.724 3.220) 4.515 7.777 ( 3.434 -6.335 3.861) 8.175 8.020 ( -1.652 -6.602 -3.900) 7.844 ======================= Grid point 267 (90/147) ======================= q-point: ( 0.40 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 391 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.360 ( 5.924 0.340 8.895) 10.692 1.467 ( -4.741 -2.423 10.341) 11.631 1.544 ( 0.764 -0.016 7.067) 7.108 1.568 ( -1.283 -2.155 6.002) 6.504 1.856 ( 3.839 7.438 3.512) 9.077 1.954 ( -4.957 3.075 2.931) 6.529 2.053 ( 0.404 5.685 2.504) 6.225 2.089 ( -2.142 4.733 1.962) 5.553 2.892 ( 6.788 0.743 10.025) 12.130 3.005 ( -3.968 -0.813 7.535) 8.555 3.142 ( 1.906 -2.228 5.547) 6.274 3.194 ( -2.453 -2.314 5.271) 6.258 5.759 ( 4.486 -12.941 15.871) 20.964 5.839 ( -3.813 -13.151 15.980) 21.044 5.892 ( 7.041 0.955 6.746) 9.797 6.013 ( -5.684 1.418 5.852) 8.281 6.230 ( 4.510 -3.265 6.699) 8.711 6.299 ( -2.873 -1.628 6.177) 7.004 6.370 ( 5.009 2.249 0.049) 5.491 6.436 ( -2.174 1.670 1.530) 3.139 7.031 ( 6.215 0.463 4.027) 7.420 7.146 ( -5.795 1.465 2.752) 6.580 7.865 ( 5.871 -6.732 1.430) 9.046 7.964 ( -4.545 -6.704 -1.808) 8.299 ======================= Grid point 270 (91/147) ======================= q-point: ( 0.00 0.15 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 237 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.330 ( 0.000 6.546 6.267) 9.062 1.407 ( 0.000 -2.580 16.328) 16.530 1.544 ( 0.000 2.675 5.075) 5.737 1.685 ( 0.000 -0.963 7.744) 7.804 1.848 ( 0.000 -1.520 3.828) 4.118 2.008 ( 0.000 9.709 1.294) 9.795 2.261 ( 0.000 9.001 0.184) 9.003 2.333 ( 0.000 5.718 -2.299) 6.163 2.847 ( 0.000 -5.427 5.755) 7.910 2.853 ( 0.000 2.348 6.151) 6.584 3.164 ( 0.000 -3.339 4.218) 5.380 3.166 ( 0.000 -2.070 1.315) 2.452 5.313 ( 0.000 -21.984 17.180) 27.900 5.640 ( 0.000 -17.421 14.061) 22.387 5.670 ( 0.000 1.315 2.038) 2.425 6.055 ( 0.000 -2.334 3.140) 3.913 6.114 ( 0.000 -1.746 -2.076) 2.713 6.270 ( 0.000 3.035 6.434) 7.114 6.356 ( 0.000 -0.965 2.765) 2.929 6.446 ( 0.000 -2.508 1.661) 3.008 6.871 ( 0.000 -3.630 2.381) 4.341 7.249 ( 0.000 -2.664 0.072) 2.665 7.597 ( 0.000 -8.375 -0.928) 8.426 7.854 ( 0.000 -11.500 -7.804) 13.898 ======================= Grid point 271 (92/147) ======================= q-point: ( 0.20 0.15 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 391 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.345 ( 1.437 5.288 6.578) 8.561 1.416 ( 0.711 -2.706 15.642) 15.890 1.554 ( 0.856 2.661 5.398) 6.078 1.630 ( -4.279 0.293 6.080) 7.441 1.902 ( 4.036 -0.707 5.363) 6.749 2.021 ( 1.350 8.558 0.978) 8.719 2.247 ( -2.684 7.501 -0.705) 7.998 2.273 ( -4.078 7.976 0.410) 8.968 2.836 ( 1.616 -0.037 7.576) 7.746 2.923 ( 4.435 -3.297 3.388) 6.482 3.133 ( -2.818 -2.121 3.421) 4.914 3.164 ( -0.863 -3.464 2.409) 4.307 5.344 ( 3.338 -21.272 16.752) 27.282 5.600 ( -3.379 -17.087 13.768) 22.202 5.776 ( 9.286 1.715 1.900) 9.632 6.056 ( 0.530 -2.735 3.426) 4.416 6.131 ( 0.875 -0.639 1.401) 1.771 6.301 ( 2.489 0.769 3.955) 4.736 6.334 ( -1.386 -0.927 2.381) 2.907 6.448 ( 0.049 -2.095 1.201) 2.415 6.913 ( 4.660 -2.706 1.655) 5.637 7.233 ( -1.986 -1.705 -0.151) 2.622 7.613 ( 2.153 -9.677 -1.482) 10.023 7.840 ( -1.732 -11.520 -7.310) 13.753 ======================= Grid point 272 (93/147) ======================= q-point: ( 0.40 0.15 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 391 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.378 ( 2.203 2.026 8.155) 8.686 1.415 ( -1.281 -1.691 12.227) 12.409 1.564 ( 0.189 2.457 6.161) 6.636 1.575 ( -1.399 1.923 6.511) 6.931 1.965 ( 3.336 2.108 4.179) 5.747 2.024 ( -2.258 4.268 1.228) 4.982 2.195 ( 0.119 8.688 1.274) 8.782 2.230 ( -2.380 9.881 1.769) 10.316 2.902 ( 5.097 -0.293 6.458) 8.232 2.974 ( -0.683 -2.606 3.547) 4.454 3.088 ( -0.229 -2.925 3.646) 4.680 3.129 ( -2.887 -4.125 2.244) 5.512 5.424 ( 5.202 -19.942 15.695) 25.905 5.521 ( -5.192 -18.506 14.492) 24.071 5.943 ( 7.877 3.422 2.063) 8.832 6.043 ( -3.127 1.163 2.629) 4.248 6.167 ( 4.122 -3.160 5.334) 7.445 6.256 ( -4.750 -3.036 4.587) 7.268 6.389 ( 3.896 -0.419 -0.241) 3.925 6.438 ( -1.477 -1.547 0.253) 2.154 7.031 ( 7.833 -0.840 0.088) 7.878 7.163 ( -5.998 -0.292 -0.490) 6.025 7.683 ( 5.374 -11.574 -3.299) 13.180 7.782 ( -4.785 -11.766 -5.714) 13.928 ======================= Grid point 275 (94/147) ======================= q-point: ( 0.00 0.23 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 237 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.404 ( 0.000 2.942 14.238) 14.539 1.479 ( 0.000 8.430 4.086) 9.368 1.630 ( 0.000 5.764 3.412) 6.698 1.666 ( 0.000 -0.814 5.971) 6.026 1.826 ( 0.000 -0.654 2.338) 2.428 2.166 ( 0.000 5.785 1.343) 5.939 2.416 ( 0.000 2.671 -3.686) 4.552 2.472 ( 0.000 12.287 -4.619) 13.126 2.710 ( 0.000 -8.501 6.135) 10.483 2.877 ( 0.000 -0.056 3.683) 3.683 3.088 ( 0.000 -4.230 -0.423) 4.251 3.132 ( 0.000 -1.206 -3.094) 3.320 4.897 ( 0.000 -19.556 11.561) 22.717 5.305 ( 0.000 -16.456 9.370) 18.936 5.691 ( 0.000 0.692 -0.362) 0.781 6.005 ( 0.000 -3.032 -0.131) 3.035 6.062 ( 0.000 -3.362 -3.353) 4.748 6.294 ( 0.000 -2.716 3.393) 4.346 6.330 ( 0.000 -0.140 0.852) 0.864 6.371 ( 0.000 -4.904 -1.382) 5.096 6.767 ( 0.000 -7.321 -5.499) 9.156 7.108 ( 0.000 -11.475 -6.401) 13.139 7.468 ( 0.000 -4.828 -3.838) 6.167 7.609 ( 0.000 -13.197 -10.686) 16.981 ======================= Grid point 276 (95/147) ======================= q-point: ( 0.20 0.23 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 391 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.413 ( 0.891 2.935 12.691) 13.056 1.474 ( -0.616 7.878 4.362) 9.025 1.635 ( -0.296 3.457 5.006) 6.091 1.642 ( -1.142 2.716 4.065) 5.021 1.876 ( 4.486 -1.456 3.574) 5.918 2.152 ( -2.209 3.999 0.150) 4.571 2.366 ( -2.716 4.969 -1.068) 5.762 2.477 ( -0.487 12.348 -2.217) 12.555 2.745 ( 3.734 -8.206 3.849) 9.803 2.896 ( 1.851 -0.788 2.361) 3.102 3.074 ( -1.783 -4.102 -0.491) 4.500 3.111 ( -2.098 -1.334 -2.772) 3.724 4.938 ( 4.387 -19.189 11.234) 22.664 5.265 ( -4.135 -16.453 9.215) 19.306 5.808 ( 11.043 0.873 -1.487) 11.177 5.995 ( 0.393 -3.292 0.667) 3.382 6.110 ( 3.069 -1.626 -2.085) 4.051 6.255 ( -3.639 -4.697 2.104) 6.303 6.332 ( 0.559 -0.384 1.062) 1.260 6.383 ( 0.530 -4.498 -1.535) 4.782 6.828 ( 6.693 -6.349 -5.120) 10.550 7.121 ( 1.242 -9.909 -5.644) 11.471 7.450 ( -1.537 -6.600 -5.190) 8.536 7.596 ( -1.834 -13.064 -10.306) 16.740 ======================= Grid point 277 (96/147) ======================= q-point: ( 0.40 0.23 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 391 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.432 ( 1.233 3.808 8.960) 9.813 1.456 ( -1.279 5.995 5.796) 8.436 1.622 ( 0.165 2.868 5.466) 6.175 1.635 ( -0.792 4.534 4.913) 6.732 1.966 ( 5.495 -1.154 2.965) 6.349 2.072 ( -5.911 0.557 0.472) 5.956 2.375 ( 3.198 8.876 1.373) 9.535 2.442 ( -3.326 11.061 0.694) 11.571 2.838 ( 5.986 -6.295 0.860) 8.729 2.917 ( -1.159 -3.408 0.072) 3.600 3.036 ( -0.936 -2.649 -0.246) 2.820 3.064 ( -2.859 -1.674 -1.756) 3.750 5.042 ( 6.710 -18.230 10.325) 21.999 5.166 ( -6.578 -17.108 9.416) 20.606 6.000 ( 7.657 0.829 -3.613) 8.507 6.025 ( 2.328 -2.616 0.221) 3.509 6.130 ( -0.060 -0.545 3.095) 3.143 6.182 ( -4.375 -4.233 1.252) 6.215 6.354 ( 1.710 -3.231 -0.896) 3.764 6.380 ( -0.928 -4.323 -1.627) 4.711 6.987 ( 9.592 -4.037 -4.271) 11.249 7.116 ( -3.441 -4.778 -3.846) 7.033 7.448 ( 2.563 -11.819 -8.303) 14.670 7.531 ( -5.110 -13.390 -9.697) 17.304 ======================= Grid point 280 (97/147) ======================= q-point: ( 0.00 0.31 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 237 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.523 ( 0.000 8.772 6.262) 10.778 1.611 ( 0.000 2.366 2.995) 3.816 1.693 ( 0.000 6.299 3.235) 7.081 1.734 ( 0.000 3.928 0.699) 3.990 1.826 ( 0.000 0.852 0.778) 1.154 2.218 ( 0.000 -0.373 -0.811) 0.893 2.445 ( 0.000 0.596 -2.943) 3.002 2.511 ( 0.000 -10.190 2.201) 10.425 2.727 ( 0.000 11.806 -4.704) 12.709 2.852 ( 0.000 -2.143 -1.355) 2.536 3.013 ( 0.000 -3.231 -6.139) 6.938 3.121 ( 0.000 -0.102 -5.602) 5.603 4.618 ( 0.000 -7.691 1.045) 7.761 5.041 ( 0.000 -9.805 1.571) 9.930 5.695 ( 0.000 -0.365 -3.915) 3.932 5.925 ( 0.000 -5.920 -5.213) 7.888 5.993 ( 0.000 -3.562 -4.041) 5.387 6.191 ( 0.000 -6.747 -1.328) 6.876 6.265 ( 0.000 -5.910 -5.051) 7.775 6.307 ( 0.000 -3.929 -0.697) 3.990 6.587 ( 0.000 -10.626 -14.042) 17.609 6.859 ( 0.000 -13.023 -11.225) 17.193 7.374 ( 0.000 -10.227 -9.831) 14.186 7.386 ( 0.000 -4.119 -4.988) 6.469 ======================= Grid point 281 (98/147) ======================= q-point: ( 0.20 0.31 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 391 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.524 ( 0.389 7.630 4.809) 9.027 1.629 ( 0.653 6.320 2.967) 7.013 1.658 ( -1.634 2.504 3.324) 4.471 1.747 ( 0.194 5.215 1.740) 5.501 1.858 ( 3.279 -0.005 1.159) 3.478 2.178 ( -4.692 -0.750 -2.207) 5.239 2.433 ( 0.945 1.498 0.608) 1.873 2.560 ( 3.401 -10.082 3.508) 11.204 2.718 ( -0.402 11.589 -7.247) 13.674 2.861 ( 0.660 -2.518 -2.604) 3.682 3.005 ( -0.828 -2.592 -6.241) 6.808 3.100 ( -2.206 -0.113 -5.410) 5.843 4.662 ( 4.646 -7.892 1.034) 9.216 5.005 ( -3.915 -9.359 1.272) 10.225 5.793 ( 8.294 -2.528 -5.626) 10.336 5.927 ( 2.164 -4.603 -4.934) 7.087 6.062 ( 5.415 -3.407 -4.696) 7.936 6.149 ( -3.698 -5.429 0.348) 6.578 6.274 ( 0.050 -6.855 -5.288) 8.658 6.291 ( -1.285 -4.336 -1.321) 4.711 6.660 ( 8.158 -10.539 -12.584) 18.330 6.906 ( 5.224 -10.840 -9.516) 15.341 7.321 ( -4.562 -8.127 -8.799) 12.817 7.385 ( -1.816 -7.109 -7.330) 10.371 ======================= Grid point 282 (99/147) ======================= q-point: ( 0.40 0.31 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 391 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.545 ( 1.980 6.876 3.083) 7.791 1.591 ( -2.889 6.815 2.082) 7.689 1.683 ( 2.527 3.544 4.596) 6.330 1.728 ( -2.113 4.811 3.443) 6.282 1.942 ( 5.945 -0.775 0.102) 5.996 2.064 ( -7.156 -0.806 -1.672) 7.393 2.491 ( 4.727 1.983 2.991) 5.935 2.569 ( -2.912 -2.298 5.635) 6.746 2.758 ( 4.960 2.563 -9.748) 11.233 2.845 ( -3.334 -2.761 -6.451) 7.769 3.003 ( 1.380 -0.743 -5.051) 5.289 3.049 ( -3.112 -0.216 -4.969) 5.867 4.773 ( 7.223 -8.257 0.913) 11.009 4.905 ( -6.900 -8.698 0.899) 11.139 5.911 ( 5.139 -6.670 -6.190) 10.451 5.978 ( -0.348 -6.318 -10.040) 11.868 6.103 ( 0.637 -1.971 2.814) 3.494 6.128 ( 0.607 -1.886 -3.770) 4.259 6.261 ( -0.084 -6.620 -3.385) 7.435 6.276 ( -0.953 -6.044 -3.883) 7.247 6.865 ( 12.940 -8.027 -8.245) 17.316 7.004 ( 1.613 -5.471 -4.550) 7.296 7.234 ( -2.249 -10.823 -12.241) 16.493 7.307 ( -6.441 -8.829 -9.316) 14.361 ======================= Grid point 285 (100/147) ======================= q-point: ( 0.00 0.38 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 237 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.622 ( 0.000 0.463 1.244) 1.328 1.699 ( 0.000 8.130 0.419) 8.141 1.755 ( 0.000 -1.384 -0.450) 1.455 1.843 ( 0.000 6.819 1.839) 7.062 1.869 ( 0.000 3.639 -0.691) 3.704 2.179 ( 0.000 -1.961 -3.625) 4.121 2.307 ( 0.000 -10.554 3.081) 10.995 2.435 ( 0.000 -2.103 -2.461) 3.237 2.818 ( 0.000 -0.804 -6.176) 6.228 2.917 ( 0.000 5.332 -5.958) 7.995 2.973 ( 0.000 0.841 -14.408) 14.432 3.119 ( 0.000 -0.135 -8.546) 8.547 4.644 ( 0.000 10.633 -12.018) 16.046 4.958 ( 0.000 1.740 -7.484) 7.684 5.664 ( 0.000 -4.442 -11.153) 12.005 5.744 ( 0.000 -12.794 -12.907) 18.174 5.931 ( 0.000 -2.578 -3.600) 4.428 6.071 ( 0.000 -5.041 -0.952) 5.130 6.123 ( 0.000 -14.399 -9.693) 17.358 6.149 ( 0.000 -5.852 -8.526) 10.341 6.431 ( 0.000 -4.065 -13.172) 13.785 6.634 ( 0.000 -9.900 -12.621) 16.040 7.234 ( 0.000 -4.186 -6.304) 7.567 7.305 ( 0.000 -4.084 -5.181) 6.596 ======================= Grid point 286 (101/147) ======================= q-point: ( 0.20 0.38 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 391 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.632 ( 1.105 2.026 0.811) 2.446 1.700 ( -0.398 4.108 0.927) 4.230 1.729 ( -1.193 1.907 -0.066) 2.251 1.846 ( -0.840 4.321 2.724) 5.176 1.893 ( 2.729 3.994 -1.527) 5.073 2.154 ( -3.085 -0.411 -4.157) 5.193 2.346 ( 3.954 -10.055 3.102) 11.241 2.438 ( 0.714 -2.796 -1.003) 3.055 2.823 ( 0.470 -0.660 -7.456) 7.500 2.904 ( -1.486 6.554 -8.104) 10.528 2.975 ( 0.396 -0.269 -12.878) 12.887 3.099 ( -2.120 -0.065 -8.523) 8.783 4.676 ( 3.466 9.641 -11.509) 15.408 4.935 ( -2.647 2.557 -7.926) 8.739 5.699 ( 2.127 -9.072 -13.084) 16.063 5.766 ( 2.480 -11.799 -14.931) 19.191 5.999 ( 5.586 -2.722 -3.051) 6.923 6.065 ( -0.481 -3.684 0.279) 3.726 6.105 ( -0.701 -10.202 -8.565) 13.339 6.168 ( 0.684 -7.244 -6.805) 9.963 6.495 ( 8.311 -4.637 -13.312) 16.364 6.717 ( 9.051 -8.846 -11.473) 17.082 7.192 ( -4.845 -4.006 -6.444) 9.002 7.281 ( -3.189 -4.599 -5.716) 7.999 ======================= Grid point 287 (102/147) ======================= q-point: ( 0.40 0.38 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 391 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.657 ( 1.335 4.029 -0.092) 4.246 1.679 ( -1.291 2.429 -0.272) 2.764 1.745 ( 2.545 1.916 2.891) 4.302 1.804 ( -3.377 2.127 3.536) 5.332 1.966 ( 5.231 3.876 -2.860) 7.111 2.070 ( -5.768 2.348 -3.896) 7.345 2.422 ( 3.628 -8.838 3.031) 10.023 2.454 ( 0.208 -5.641 1.765) 5.914 2.834 ( 1.034 1.679 -10.705) 10.885 2.867 ( -2.347 5.589 -11.440) 12.947 2.998 ( 2.279 -0.274 -9.961) 10.222 3.050 ( -3.120 0.026 -8.733) 9.273 4.761 ( 5.601 7.327 -10.373) 13.881 4.863 ( -5.219 4.673 -9.044) 11.439 5.740 ( 2.661 -12.437 -14.640) 19.393 5.782 ( -1.256 -13.788 -17.413) 22.246 6.053 ( 0.708 -3.251 -1.311) 3.577 6.062 ( -0.191 -4.887 -4.306) 6.516 6.122 ( 2.251 -5.982 -6.184) 8.893 6.159 ( -1.570 -5.965 -5.901) 8.536 6.742 ( 16.868 -3.353 -8.419) 19.148 6.916 ( 8.696 -4.361 -5.672) 11.261 7.058 ( -7.467 -6.055 -10.014) 13.881 7.171 ( -9.189 -5.941 -7.651) 13.352 ======================= Grid point 290 (103/147) ======================= q-point: ( 0.00 0.46 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 237 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.646 ( 0.000 2.046 -0.325) 2.072 1.699 ( 0.000 -3.233 -0.863) 3.346 1.829 ( 0.000 4.927 -0.682) 4.974 1.895 ( 0.000 -1.484 -0.309) 1.516 1.963 ( 0.000 6.107 -0.863) 6.168 2.111 ( 0.000 -9.089 1.082) 9.153 2.218 ( 0.000 5.922 -2.594) 6.465 2.351 ( 0.000 -6.381 -1.941) 6.670 2.835 ( 0.000 2.496 -10.459) 10.752 2.896 ( 0.000 -3.187 -11.103) 11.551 3.064 ( 0.000 4.121 -13.488) 14.104 3.111 ( 0.000 -1.042 -11.867) 11.913 4.992 ( 0.000 23.439 -21.411) 31.747 5.106 ( 0.000 12.864 -14.689) 19.525 5.412 ( 0.000 -17.411 -17.648) 24.792 5.455 ( 0.000 -21.164 -22.275) 30.726 5.899 ( 0.000 -0.643 -2.227) 2.317 5.917 ( 0.000 -3.877 -3.552) 5.257 6.013 ( 0.000 -0.783 -5.933) 5.984 6.049 ( 0.000 -4.102 -9.762) 10.589 6.412 ( 0.000 1.498 -11.491) 11.588 6.482 ( 0.000 -5.755 -12.012) 13.319 7.201 ( 0.000 0.371 -4.606) 4.621 7.235 ( 0.000 -2.908 -4.718) 5.543 ======================= Grid point 291 (104/147) ======================= q-point: ( 0.20 0.46 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 391 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.658 ( 1.552 1.464 -0.284) 2.153 1.694 ( -0.128 -2.041 -1.053) 2.300 1.806 ( -2.262 3.913 -0.457) 4.543 1.865 ( -3.065 -1.889 0.439) 3.627 1.998 ( 3.606 6.639 -1.295) 7.665 2.152 ( 4.094 -8.795 0.619) 9.721 2.217 ( -0.728 5.828 -2.321) 6.315 2.349 ( -0.475 -6.368 -1.252) 6.508 2.847 ( 1.467 2.893 -11.368) 11.821 2.911 ( 1.749 -2.968 -11.335) 11.847 3.040 ( -2.654 4.015 -13.715) 14.535 3.090 ( -2.279 -1.269 -11.869) 12.152 5.002 ( 1.117 22.240 -20.689) 30.395 5.098 ( -0.915 13.544 -15.149) 20.341 5.414 ( 0.223 -17.594 -17.858) 25.070 5.452 ( -0.429 -21.806 -22.634) 31.432 5.958 ( 4.071 -0.529 -4.176) 5.856 5.979 ( 4.841 -2.017 -0.775) 5.301 6.018 ( 0.730 -1.318 -5.411) 5.617 6.048 ( 0.057 -4.516 -9.716) 10.715 6.481 ( 9.010 2.450 -11.433) 14.761 6.569 ( 9.949 -6.293 -11.583) 16.515 7.164 ( -4.525 0.661 -4.575) 6.468 7.204 ( -3.946 -3.233 -4.875) 7.057 ======================= Grid point 292 (105/147) ======================= q-point: ( 0.40 0.46 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 391 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.701 ( 2.434 1.106 -0.537) 2.727 1.709 ( 1.990 0.675 -0.797) 2.247 1.761 ( -2.017 0.757 -0.065) 2.155 1.796 ( -4.231 -2.176 0.750) 4.817 2.081 ( 5.200 7.510 -1.616) 9.276 2.169 ( -3.957 7.201 -2.034) 8.465 2.245 ( 5.040 -9.016 0.417) 10.337 2.321 ( -2.912 -7.815 -0.105) 8.341 2.893 ( 3.651 3.984 -12.925) 14.009 2.953 ( 0.887 0.861 -11.519) 11.585 2.981 ( -1.632 0.704 -14.037) 14.149 3.034 ( -3.710 -2.027 -12.039) 12.760 5.032 ( 2.131 19.286 -18.875) 27.069 5.071 ( -2.005 15.872 -16.688) 23.118 5.423 ( 0.776 -18.906 -19.329) 27.049 5.439 ( -0.946 -20.976 -21.555) 30.091 6.002 ( 1.233 0.046 -5.842) 5.971 6.015 ( -0.166 -0.417 -3.584) 3.612 6.040 ( 1.151 -2.930 -5.883) 6.672 6.053 ( -0.108 -4.511 -7.136) 8.443 6.739 ( 17.263 2.477 -7.923) 19.155 6.818 ( 15.698 -5.222 -8.423) 18.564 7.019 ( -11.934 1.103 -5.476) 13.177 7.073 ( -10.973 -4.122 -6.003) 13.169 ======================= Grid point 325 (106/147) ======================= q-point: ( 0.00 0.00 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.371 ( 0.000 0.000 7.628) 7.628 1.559 ( 0.000 0.000 -1.266) 1.266 1.614 ( 0.000 0.000 4.947) 4.947 1.732 ( 0.000 0.000 -1.353) 1.353 1.916 ( 0.000 0.000 9.228) 9.228 2.007 ( 0.000 0.000 4.483) 4.483 2.093 ( 0.000 0.000 -0.031) 0.031 2.169 ( 0.000 0.000 -2.838) 2.838 2.934 ( 0.000 0.000 7.473) 7.473 3.031 ( 0.000 0.000 2.531) 2.531 3.326 ( 0.000 0.000 4.082) 4.082 3.348 ( 0.000 0.000 3.498) 3.498 5.747 ( 0.000 0.000 6.758) 6.758 6.001 ( 0.000 0.000 -4.868) 4.868 6.207 ( 0.000 0.000 11.924) 11.924 6.267 ( 0.000 0.000 7.236) 7.236 6.309 ( 0.000 0.000 5.158) 5.158 6.371 ( 0.000 0.000 8.803) 8.803 6.446 ( 0.000 0.000 3.399) 3.399 6.460 ( 0.000 0.000 -1.111) 1.111 7.099 ( 0.000 0.000 7.646) 7.646 7.269 ( 0.000 0.000 -0.126) 0.126 7.924 ( 0.000 0.000 4.599) 4.599 8.042 ( 0.000 0.000 -2.476) 2.476 ======================= Grid point 326 (107/147) ======================= q-point: ( 0.20 0.00 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.412 ( 4.355 0.000 7.345) 8.539 1.584 ( 2.192 0.000 -0.753) 2.318 1.622 ( 0.842 0.000 4.518) 4.596 1.715 ( -1.669 0.000 -0.365) 1.708 1.886 ( -2.826 0.000 8.737) 9.182 2.019 ( 1.233 0.000 3.639) 3.842 2.087 ( -0.646 0.000 0.204) 0.677 2.103 ( -6.691 0.000 -1.713) 6.906 2.970 ( 3.993 0.000 7.667) 8.644 3.074 ( 4.074 0.000 1.885) 4.489 3.308 ( -2.020 0.000 4.589) 5.014 3.341 ( -0.982 0.000 3.188) 3.336 5.814 ( 6.912 0.000 6.967) 9.814 6.077 ( 7.408 0.000 -4.564) 8.701 6.214 ( 0.756 0.000 11.467) 11.492 6.236 ( -3.190 0.000 6.812) 7.522 6.289 ( -1.673 0.000 6.912) 7.112 6.394 ( 1.913 0.000 7.187) 7.437 6.444 ( -1.887 0.000 -1.724) 2.556 6.447 ( 0.035 0.000 3.735) 3.735 7.098 ( 0.182 0.000 6.524) 6.526 7.242 ( -2.902 0.000 -0.098) 2.903 7.945 ( 2.260 0.000 4.209) 4.777 8.045 ( 0.066 0.000 -1.716) 1.717 ======================= Grid point 327 (108/147) ======================= q-point: ( 0.40 0.00 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.512 ( 6.054 0.000 6.176) 8.649 1.597 ( -2.132 0.000 2.597) 3.360 1.645 ( 1.649 0.000 3.316) 3.703 1.679 ( -2.118 0.000 1.555) 2.627 1.862 ( 1.999 0.000 5.159) 5.533 1.962 ( -7.869 0.000 0.752) 7.905 2.045 ( 1.523 0.000 2.125) 2.614 2.070 ( -1.201 0.000 0.918) 1.512 3.067 ( 6.055 0.000 6.793) 9.100 3.135 ( 0.563 0.000 3.224) 3.273 3.270 ( -0.661 0.000 4.349) 4.399 3.306 ( -2.889 0.000 2.753) 3.990 5.968 ( 9.253 0.000 7.464) 11.888 6.117 ( -6.340 0.000 7.230) 9.616 6.233 ( 1.271 0.000 10.287) 10.365 6.259 ( -1.572 0.000 8.732) 8.873 6.260 ( 7.963 0.000 -4.509) 9.151 6.384 ( -5.043 0.000 -3.358) 6.058 6.426 ( 1.442 0.000 5.720) 5.899 6.444 ( -0.506 0.000 4.586) 4.614 7.117 ( 2.135 0.000 3.727) 4.295 7.175 ( -3.989 0.000 0.955) 4.102 7.995 ( 2.837 0.000 2.662) 3.891 8.035 ( -1.375 0.000 0.285) 1.405 ======================= Grid point 330 (109/147) ======================= q-point: ( 0.00 0.08 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.389 ( 0.000 2.051 7.207) 7.493 1.563 ( 0.000 0.658 -0.552) 0.859 1.644 ( 0.000 2.438 6.687) 7.118 1.787 ( 0.000 4.166 -0.368) 4.182 1.923 ( 0.000 1.788 7.840) 8.041 1.994 ( 0.000 -1.292 5.689) 5.834 2.136 ( 0.000 4.051 -0.719) 4.114 2.189 ( 0.000 2.042 -4.054) 4.540 2.942 ( 0.000 0.739 6.211) 6.255 3.010 ( 0.000 -2.210 2.724) 3.508 3.289 ( 0.000 -3.775 3.340) 5.040 3.313 ( 0.000 -3.619 2.783) 4.565 5.739 ( 0.000 -0.808 5.583) 5.641 5.907 ( 0.000 -9.820 1.514) 9.936 6.164 ( 0.000 -6.209 6.770) 9.186 6.215 ( 0.000 -4.051 5.520) 6.847 6.226 ( 0.000 -9.909 10.765) 14.631 6.339 ( 0.000 1.694 4.935) 5.217 6.422 ( 0.000 -2.472 1.393) 2.837 6.485 ( 0.000 0.045 -0.946) 0.947 7.066 ( 0.000 -3.503 7.376) 8.166 7.267 ( 0.000 -0.788 -1.472) 1.669 7.822 ( 0.000 -9.950 3.234) 10.462 7.949 ( 0.000 -9.350 -3.849) 10.111 ======================= Grid point 331 (110/147) ======================= q-point: ( 0.20 0.08 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 390 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.424 ( 3.590 1.352 6.959) 7.946 1.582 ( 1.856 0.402 -0.184) 1.907 1.650 ( 0.625 2.223 6.084) 6.508 1.745 ( -4.361 1.096 2.374) 5.085 1.907 ( -0.418 3.967 5.776) 7.019 2.031 ( 2.528 0.638 4.816) 5.476 2.117 ( -3.480 2.751 -2.448) 5.066 2.147 ( -2.654 4.414 -0.787) 5.210 2.968 ( 3.090 -0.172 6.429) 7.135 3.048 ( 3.625 -2.663 1.876) 4.874 3.272 ( -1.887 -3.660 3.794) 5.600 3.305 ( -1.090 -3.757 2.545) 4.666 5.806 ( 6.830 -1.060 5.933) 9.109 5.971 ( 6.066 -10.411 3.220) 12.472 6.150 ( -2.804 -10.153 7.913) 13.175 6.184 ( -0.443 -2.266 5.214) 5.702 6.258 ( 1.617 -4.900 8.243) 9.725 6.349 ( 1.434 0.419 4.173) 4.432 6.419 ( -0.433 -2.817 1.864) 3.406 6.473 ( -1.369 0.278 -1.287) 1.900 7.069 ( 0.592 -3.075 6.116) 6.871 7.240 ( -2.970 -0.696 -1.395) 3.354 7.843 ( 2.224 -10.110 2.863) 10.740 7.950 ( -0.048 -9.455 -3.112) 9.954 ======================= Grid point 332 (111/147) ======================= q-point: ( 0.40 0.08 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 390 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.509 ( 5.521 -0.060 6.019) 8.168 1.597 ( -2.308 0.180 2.514) 3.417 1.660 ( 0.164 1.196 4.291) 4.458 1.666 ( -2.192 -1.265 4.086) 4.806 1.925 ( 2.610 6.190 3.507) 7.578 2.003 ( -5.588 3.792 1.281) 6.874 2.085 ( 1.764 3.683 1.243) 4.269 2.116 ( -1.599 4.519 0.633) 4.835 3.048 ( 5.130 -1.916 5.646) 7.866 3.104 ( 0.723 -3.171 2.572) 4.146 3.236 ( -0.721 -3.426 3.774) 5.148 3.268 ( -2.789 -3.821 2.284) 5.253 5.951 ( 8.180 -3.220 6.977) 11.223 6.068 ( -1.247 -10.742 7.157) 12.968 6.086 ( 0.979 -6.648 8.324) 10.698 6.155 ( -3.264 -4.790 6.425) 8.653 6.317 ( 4.917 -1.321 2.418) 5.636 6.382 ( 0.632 -0.523 2.222) 2.369 6.401 ( -0.829 -3.310 2.515) 4.239 6.435 ( -2.573 0.502 -0.866) 2.761 7.098 ( 2.849 -1.975 2.909) 4.526 7.168 ( -4.479 -0.933 -0.204) 4.580 7.894 ( 2.984 -10.142 1.307) 10.653 7.937 ( -1.596 -9.794 -1.117) 9.986 ======================= Grid point 335 (112/147) ======================= q-point: ( 0.00 0.15 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.453 ( 0.000 4.497 5.932) 7.444 1.588 ( 0.000 1.917 0.958) 2.144 1.688 ( 0.000 1.857 9.602) 9.780 1.812 ( 0.000 -1.326 4.172) 4.378 1.957 ( 0.000 -2.502 7.413) 7.824 2.037 ( 0.000 8.850 2.331) 9.151 2.229 ( 0.000 5.173 -3.592) 6.297 2.248 ( 0.000 3.916 -5.703) 6.918 2.947 ( 0.000 -4.289 4.019) 5.877 2.958 ( 0.000 0.654 3.881) 3.936 3.187 ( 0.000 -6.502 0.975) 6.575 3.212 ( 0.000 -6.687 0.785) 6.733 5.623 ( 0.000 -19.101 12.426) 22.788 5.714 ( 0.000 -1.853 2.326) 2.974 5.898 ( 0.000 -17.150 10.602) 20.163 6.119 ( 0.000 -4.401 3.918) 5.892 6.119 ( 0.000 -5.923 2.177) 6.311 6.344 ( 0.000 -4.271 -3.137) 5.299 6.365 ( 0.000 -0.519 2.060) 2.125 6.444 ( 0.000 -4.299 -1.647) 4.604 6.954 ( 0.000 -8.510 6.054) 10.444 7.201 ( 0.000 -7.284 -4.458) 8.540 7.586 ( 0.000 -12.548 -0.023) 12.548 7.706 ( 0.000 -14.755 -6.641) 16.181 ======================= Grid point 336 (113/147) ======================= q-point: ( 0.20 0.15 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 390 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.471 ( 1.896 3.581 5.938) 7.189 1.604 ( 1.635 1.743 0.836) 2.532 1.683 ( -1.240 0.562 9.114) 9.215 1.736 ( -5.368 -0.726 4.680) 7.159 2.024 ( 4.587 -1.361 6.030) 7.697 2.046 ( 0.795 8.337 2.599) 8.769 2.193 ( -2.367 5.269 -4.143) 7.108 2.255 ( -0.069 6.301 -2.700) 6.856 2.954 ( 1.268 -2.627 4.218) 5.128 2.981 ( 2.211 -2.873 2.307) 4.297 3.173 ( -1.494 -6.311 1.317) 6.618 3.200 ( -1.423 -6.924 0.754) 7.109 5.652 ( 3.107 -18.298 12.764) 22.525 5.796 ( 5.930 -6.071 3.371) 9.132 5.885 ( 0.409 -13.745 10.497) 17.300 6.125 ( 0.415 -4.573 1.528) 4.839 6.155 ( 3.477 -4.979 3.609) 7.064 6.335 ( -1.151 -5.454 -2.703) 6.195 6.366 ( 0.385 0.018 1.798) 1.839 6.439 ( -0.591 -3.870 -1.972) 4.384 6.973 ( 2.273 -7.144 4.737) 8.868 7.187 ( -1.823 -5.725 -4.183) 7.321 7.592 ( 0.981 -14.214 -0.365) 14.252 7.704 ( -0.503 -15.061 -6.133) 16.270 ======================= Grid point 337 (114/147) ======================= q-point: ( 0.40 0.15 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 390 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.520 ( 3.629 1.438 5.900) 7.074 1.601 ( -4.972 -0.060 4.882) 6.969 1.647 ( 1.880 0.149 3.704) 4.157 1.685 ( -1.825 1.225 4.095) 4.648 2.059 ( 0.636 5.941 3.823) 7.093 2.067 ( 0.119 1.778 4.521) 4.859 2.190 ( 2.246 7.687 -1.668) 8.180 2.236 ( -2.065 7.756 -1.387) 8.145 2.996 ( 2.885 -3.768 3.109) 5.673 3.020 ( 1.120 -5.021 1.353) 5.320 3.142 ( -1.055 -5.982 1.870) 6.356 3.161 ( -2.453 -7.038 0.968) 7.516 5.720 ( 4.073 -18.541 12.997) 23.006 5.790 ( -3.481 -17.743 11.319) 21.332 6.001 ( 8.161 -2.081 3.890) 9.277 6.106 ( -3.187 -2.853 2.878) 5.155 6.230 ( 4.323 -5.641 1.683) 7.303 6.298 ( -3.025 -6.367 -0.459) 7.064 6.386 ( 1.846 -0.849 -0.599) 2.118 6.420 ( -1.546 -2.577 -2.121) 3.679 7.038 ( 4.801 -4.254 1.225) 6.530 7.129 ( -4.558 -3.345 -2.431) 6.154 7.627 ( 2.802 -16.446 -2.036) 16.807 7.678 ( -2.362 -16.108 -4.495) 16.889 ======================= Grid point 340 (115/147) ======================= q-point: ( 0.00 0.23 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.559 ( 0.000 6.296 3.899) 7.406 1.632 ( 0.000 2.439 3.807) 4.521 1.715 ( 0.000 1.151 7.950) 8.033 1.770 ( 0.000 -2.453 4.270) 4.925 1.903 ( 0.000 -2.873 6.194) 6.828 2.175 ( 0.000 3.234 -0.652) 3.299 2.331 ( 0.000 4.360 -4.398) 6.193 2.341 ( 0.000 6.955 -7.465) 10.203 2.850 ( 0.000 -5.525 7.048) 8.956 2.940 ( 0.000 -3.746 2.822) 4.690 3.064 ( 0.000 -8.163 -2.014) 8.408 3.067 ( 0.000 -4.497 -3.399) 5.637 5.209 ( 0.000 -22.379 18.455) 29.008 5.544 ( 0.000 -19.133 13.287) 23.294 5.663 ( 0.000 -3.655 -2.794) 4.601 5.979 ( 0.000 -8.990 -4.120) 9.889 6.033 ( 0.000 -4.371 1.203) 4.534 6.228 ( 0.000 -6.852 -6.751) 9.619 6.322 ( 0.000 -8.086 -3.283) 8.727 6.345 ( 0.000 -2.304 -2.625) 3.493 6.719 ( 0.000 -15.866 2.008) 15.993 6.962 ( 0.000 -16.062 -7.665) 17.797 7.402 ( 0.000 -6.536 -2.768) 7.098 7.430 ( 0.000 -12.451 -6.399) 13.999 ======================= Grid point 341 (116/147) ======================= q-point: ( 0.20 0.23 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 390 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.560 ( 0.091 5.430 4.227) 6.882 1.634 ( -0.251 0.541 5.931) 5.961 1.687 ( -2.775 1.553 3.278) 4.567 1.737 ( -1.465 0.365 4.304) 4.561 1.974 ( 5.418 -3.453 6.397) 9.066 2.156 ( -1.899 1.858 0.448) 2.694 2.327 ( 0.998 7.725 -2.896) 8.310 2.379 ( 2.433 6.493 -6.547) 9.537 2.852 ( 0.401 -6.402 5.989) 8.776 2.937 ( -0.326 -4.185 1.896) 4.606 3.044 ( -1.647 -7.779 -2.462) 8.324 3.057 ( -1.416 -5.331 -2.601) 6.098 5.243 ( 3.474 -22.184 18.060) 28.816 5.500 ( -3.943 -18.979 12.823) 23.242 5.763 ( 9.045 -4.871 -2.968) 10.694 5.986 ( 0.815 -9.438 -3.326) 10.040 6.079 ( 4.071 -3.577 0.014) 5.419 6.211 ( -1.646 -6.685 -5.313) 8.697 6.324 ( 0.295 -7.664 -3.776) 8.549 6.345 ( -0.306 -2.700 -1.691) 3.200 6.775 ( 6.259 -13.788 1.077) 15.181 6.990 ( 3.049 -13.776 -6.971) 15.738 7.362 ( -3.670 -9.479 -3.320) 10.693 7.425 ( -1.535 -11.815 -6.372) 13.511 ======================= Grid point 342 (117/147) ======================= q-point: ( 0.40 0.23 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 390 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.567 ( 0.893 3.276 5.170) 6.185 1.598 ( -2.607 0.253 6.920) 7.400 1.678 ( 1.303 2.735 0.255) 3.041 1.709 ( -1.836 1.507 2.003) 3.107 2.059 ( 3.865 -2.363 6.262) 7.729 2.116 ( -2.527 -0.122 4.167) 4.875 2.366 ( 2.848 9.368 -2.495) 10.104 2.402 ( -0.437 8.826 -4.540) 9.935 2.876 ( 2.442 -8.143 3.070) 9.038 2.922 ( -1.775 -6.652 0.820) 6.933 3.016 ( -0.857 -7.051 -1.734) 7.311 3.026 ( -1.603 -5.240 -2.126) 5.878 5.322 ( 5.006 -21.395 16.557) 27.513 5.416 ( -5.178 -20.119 14.403) 25.279 5.920 ( 6.969 -7.508 -4.917) 11.363 5.991 ( -1.093 -9.548 -4.504) 10.613 6.142 ( 2.486 -3.374 -0.397) 4.210 6.177 ( -1.873 -5.263 -2.174) 5.995 6.330 ( 0.248 -6.694 -3.102) 7.382 6.335 ( -0.491 -4.585 -1.769) 4.939 6.928 ( 9.450 -7.528 -0.435) 12.090 7.037 ( -0.477 -5.863 -3.569) 6.880 7.305 ( -0.570 -15.767 -5.396) 16.674 7.364 ( -4.882 -14.651 -6.925) 16.925 ======================= Grid point 345 (118/147) ======================= q-point: ( 0.00 0.31 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.664 ( 0.000 1.975 2.266) 3.005 1.679 ( 0.000 2.507 7.087) 7.518 1.738 ( 0.000 0.980 0.902) 1.331 1.754 ( 0.000 3.402 2.799) 4.405 1.861 ( 0.000 -0.966 3.008) 3.159 2.153 ( 0.000 -4.349 -6.000) 7.411 2.400 ( 0.000 2.335 -1.382) 2.713 2.460 ( 0.000 2.977 -4.884) 5.719 2.744 ( 0.000 -4.637 4.193) 6.251 2.817 ( 0.000 -7.414 -1.668) 7.599 2.921 ( 0.000 -5.869 -2.801) 6.503 3.018 ( 0.000 -1.831 -4.843) 5.177 4.814 ( 0.000 -17.097 17.399) 24.393 5.185 ( 0.000 -16.922 12.019) 20.756 5.562 ( 0.000 -7.252 -10.715) 12.938 5.755 ( 0.000 -14.438 -12.200) 18.902 5.955 ( 0.000 -3.481 0.816) 3.576 6.088 ( 0.000 -8.358 -7.170) 11.012 6.144 ( 0.000 -9.856 -6.615) 11.870 6.268 ( 0.000 -5.634 -11.724) 13.008 6.385 ( 0.000 -15.873 3.020) 16.157 6.656 ( 0.000 -14.343 -8.909) 16.885 7.248 ( 0.000 -6.525 -2.800) 7.100 7.300 ( 0.000 -4.526 -3.671) 5.827 ======================= Grid point 346 (119/147) ======================= q-point: ( 0.20 0.31 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 390 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.628 ( -1.812 0.687 4.510) 4.909 1.675 ( -2.054 4.336 1.780) 5.117 1.739 ( 0.545 1.086 3.872) 4.058 1.758 ( 0.546 4.528 0.337) 4.573 1.910 ( 4.201 -2.454 4.018) 6.310 2.128 ( -2.575 -4.029 -2.947) 5.616 2.431 ( 3.487 2.654 -1.124) 4.524 2.492 ( 3.395 3.092 -6.300) 7.796 2.732 ( -1.532 -4.912 5.127) 7.264 2.805 ( -1.566 -7.872 -2.243) 8.333 2.904 ( -1.179 -5.792 -3.601) 6.921 2.998 ( -2.129 -2.195 -4.951) 5.819 4.850 ( 3.823 -17.069 16.735) 24.208 5.146 ( -4.046 -16.507 11.922) 20.760 5.624 ( 5.315 -9.940 -12.561) 16.877 5.751 ( -0.225 -14.981 -12.625) 19.592 6.014 ( 4.807 -2.993 0.112) 5.664 6.088 ( -0.004 -6.800 -5.445) 8.712 6.146 ( 0.650 -10.098 -6.085) 11.808 6.268 ( -1.701 -4.942 -5.580) 7.645 6.472 ( 11.181 -15.157 -1.296) 18.879 6.723 ( 7.746 -12.769 -8.782) 17.325 7.202 ( -5.225 -6.257 -2.480) 8.520 7.275 ( -3.376 -5.240 -4.416) 7.639 ======================= Grid point 347 (120/147) ======================= q-point: ( 0.40 0.31 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 390 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.614 ( 0.351 1.695 3.492) 3.897 1.636 ( -1.886 2.839 2.291) 4.107 1.747 ( 0.571 4.274 0.939) 4.413 1.760 ( -0.559 4.485 0.130) 4.521 1.991 ( 4.607 -4.159 4.768) 7.827 2.069 ( -3.885 -4.196 2.316) 6.170 2.514 ( 4.889 4.917 -2.118) 7.250 2.556 ( 1.816 6.066 -8.322) 10.457 2.700 ( -0.524 -9.152 5.829) 10.863 2.750 ( -4.299 -9.573 -1.297) 10.573 2.906 ( 1.544 -4.656 -4.764) 6.838 2.950 ( -2.907 -3.186 -5.122) 6.696 4.941 ( 5.918 -16.777 14.946) 23.236 5.052 ( -6.059 -16.385 12.931) 21.734 5.706 ( 3.299 -14.195 -14.720) 20.714 5.743 ( -0.969 -15.687 -14.380) 21.303 6.077 ( 1.858 -3.847 -1.682) 4.591 6.090 ( 0.096 -4.602 -2.995) 5.492 6.168 ( 1.721 -9.636 -4.217) 10.659 6.215 ( -3.350 -7.448 -3.329) 8.819 6.753 ( 17.524 -8.935 -1.521) 19.729 6.918 ( 11.022 -6.817 -5.368) 14.028 7.054 ( -10.006 -8.889 -4.010) 13.971 7.159 ( -9.699 -7.167 -6.061) 13.497 ======================= Grid point 350 (121/147) ======================= q-point: ( 0.00 0.38 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.651 ( 0.000 -1.086 1.705) 2.022 1.728 ( 0.000 -0.446 0.502) 0.671 1.735 ( 0.000 1.570 1.019) 1.872 1.868 ( 0.000 4.336 0.074) 4.337 1.889 ( 0.000 4.114 2.439) 4.782 2.070 ( 0.000 -1.410 -6.698) 6.845 2.391 ( 0.000 -8.855 5.178) 10.258 2.410 ( 0.000 -1.475 0.436) 1.538 2.688 ( 0.000 -5.562 -6.914) 8.874 2.698 ( 0.000 -1.598 -12.001) 12.107 2.858 ( 0.000 -0.490 -0.751) 0.896 2.975 ( 0.000 -2.669 -5.995) 6.562 4.603 ( 0.000 -3.508 7.802) 8.554 4.936 ( 0.000 -7.858 4.910) 9.266 5.355 ( 0.000 -14.618 -20.729) 25.365 5.430 ( 0.000 -18.501 -16.615) 24.866 5.886 ( 0.000 -9.862 -8.549) 13.052 5.898 ( 0.000 -3.107 -0.655) 3.175 5.971 ( 0.000 -6.553 -7.045) 9.621 6.149 ( 0.000 -6.893 3.393) 7.683 6.201 ( 0.000 -3.102 -8.749) 9.282 6.426 ( 0.000 -9.483 -8.533) 12.757 7.165 ( 0.000 -2.446 -1.099) 2.682 7.222 ( 0.000 -3.556 -3.301) 4.852 ======================= Grid point 351 (122/147) ======================= q-point: ( 0.20 0.38 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 390 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.647 ( -0.024 1.161 0.909) 1.474 1.701 ( -2.236 -0.821 -1.183) 2.659 1.763 ( 2.764 0.768 3.850) 4.801 1.866 ( 0.128 4.933 0.193) 4.938 1.916 ( 1.620 2.386 2.305) 3.691 2.052 ( -2.040 -0.636 -5.663) 6.053 2.401 ( 1.801 -7.772 1.761) 8.170 2.448 ( 3.651 -4.045 3.354) 6.398 2.661 ( -2.263 -4.293 -9.307) 10.496 2.719 ( 1.202 -0.895 -9.235) 9.356 2.831 ( -2.370 -1.373 -1.830) 3.294 2.951 ( -2.506 -2.693 -6.334) 7.325 4.636 ( 3.535 -3.915 7.395) 9.084 4.908 ( -3.109 -7.152 4.891) 9.206 5.369 ( 1.166 -16.260 -21.286) 26.811 5.422 ( -0.769 -18.369 -17.273) 25.226 5.921 ( 3.037 -8.406 -6.388) 10.986 5.967 ( 4.304 -1.996 -0.037) 4.744 5.974 ( 0.686 -7.490 -7.631) 10.715 6.154 ( -3.456 -7.325 -0.737) 8.133 6.288 ( 14.449 -2.933 -4.196) 15.329 6.514 ( 10.423 -8.817 -8.935) 16.316 7.124 ( -4.937 -2.144 -0.894) 5.456 7.190 ( -4.033 -3.686 -3.583) 6.534 ======================= Grid point 352 (123/147) ======================= q-point: ( 0.40 0.38 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 390 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.655 ( 0.714 2.419 0.021) 2.523 1.670 ( -1.121 1.063 -0.555) 1.642 1.818 ( 3.069 0.321 3.914) 4.984 1.861 ( -1.290 3.376 1.173) 3.799 1.943 ( 2.138 1.319 1.207) 2.787 1.999 ( -3.537 0.449 -2.645) 4.439 2.459 ( 4.113 -9.585 -0.147) 10.431 2.507 ( 0.716 -9.191 3.592) 9.894 2.631 ( 0.823 1.140 -9.055) 9.163 2.697 ( -4.139 2.930 -4.652) 6.882 2.825 ( 2.557 -3.886 -7.059) 8.454 2.891 ( -3.946 -3.045 -7.209) 8.764 4.722 ( 5.671 -4.800 6.354) 9.776 4.827 ( -5.536 -5.893 5.312) 9.674 5.389 ( 1.023 -17.978 -20.758) 27.480 5.407 ( -0.915 -18.427 -19.064) 26.529 5.978 ( 2.496 -6.033 -3.662) 7.486 5.990 ( 2.360 -7.472 -5.251) 9.432 6.002 ( -0.198 -4.236 -3.252) 5.344 6.070 ( -5.094 -6.970 -3.718) 9.399 6.639 ( 21.119 -2.647 -1.550) 21.341 6.781 ( 16.933 -6.337 -7.138) 19.438 6.963 ( -13.461 -1.880 -0.675) 13.608 7.052 ( -11.693 -4.313 -4.537) 13.264 ======================= Grid point 355 (124/147) ======================= q-point: ( 0.00 0.46 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.648 ( 0.000 0.856 0.525) 1.005 1.683 ( 0.000 -2.512 -0.862) 2.656 1.790 ( 0.000 2.834 -2.044) 3.494 1.850 ( 0.000 -3.459 -3.706) 5.069 2.010 ( 0.000 8.120 4.883) 9.475 2.169 ( 0.000 8.165 -2.361) 8.499 2.194 ( 0.000 -9.659 7.090) 11.982 2.333 ( 0.000 -6.687 0.454) 6.703 2.620 ( 0.000 -0.894 -11.158) 11.194 2.648 ( 0.000 -2.925 -13.217) 13.536 2.880 ( 0.000 1.944 -4.982) 5.347 2.922 ( 0.000 -2.511 -6.785) 7.235 4.691 ( 0.000 11.918 -7.875) 14.285 4.904 ( 0.000 4.623 -5.263) 7.005 5.012 ( 0.000 -19.420 -20.678) 28.367 5.096 ( 0.000 -14.451 -13.552) 19.811 5.779 ( 0.000 -1.404 -7.102) 7.240 5.811 ( 0.000 -4.122 -7.826) 8.845 5.940 ( 0.000 1.997 1.398) 2.437 6.019 ( 0.000 -5.844 3.832) 6.988 6.205 ( 0.000 2.397 -9.492) 9.790 6.282 ( 0.000 -5.630 -8.563) 10.248 7.144 ( 0.000 0.139 -1.399) 1.406 7.166 ( 0.000 -2.101 -2.374) 3.170 ======================= Grid point 356 (125/147) ======================= q-point: ( 0.20 0.46 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 390 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.663 ( 1.837 0.598 0.704) 2.056 1.679 ( 0.087 -1.100 -0.471) 1.200 1.784 ( -0.696 2.065 -1.211) 2.493 1.847 ( -0.840 -4.127 -2.434) 4.864 2.022 ( 1.508 8.446 3.608) 9.307 2.168 ( -0.723 9.146 -2.256) 9.448 2.209 ( 1.802 -10.363 4.907) 11.607 2.339 ( 0.289 -7.663 0.530) 7.687 2.622 ( 0.763 0.620 -11.014) 11.057 2.670 ( 2.475 -3.503 -12.225) 12.956 2.848 ( -3.443 2.152 -5.334) 6.704 2.897 ( -2.784 -2.816 -7.206) 8.223 4.711 ( 2.260 11.080 -7.566) 13.606 4.890 ( -1.732 5.172 -5.460) 7.718 5.017 ( 0.681 -18.748 -19.880) 27.334 5.091 ( -0.743 -14.620 -13.989) 20.248 5.823 ( 3.479 -1.490 -6.683) 7.680 5.853 ( 2.765 -4.274 -8.245) 9.690 5.960 ( 1.044 1.245 0.758) 1.793 6.023 ( -1.297 -5.340 1.157) 5.616 6.298 ( 12.837 2.726 -6.470) 14.632 6.378 ( 11.948 -5.467 -7.805) 15.283 7.108 ( -4.513 0.324 -1.305) 4.709 7.133 ( -4.258 -2.190 -2.427) 5.368 ======================= Grid point 357 (126/147) ======================= q-point: ( 0.40 0.46 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 390 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.695 ( 1.565 1.740 0.040) 2.340 1.705 ( 1.596 2.352 0.099) 2.844 1.771 ( 0.156 -2.392 1.106) 2.640 1.811 ( -2.946 -4.778 0.412) 5.629 2.068 ( 3.406 9.254 0.475) 9.872 2.132 ( -3.182 9.628 -1.723) 10.286 2.260 ( 3.655 -10.377 1.203) 11.067 2.322 ( -2.512 -9.773 -0.065) 10.091 2.667 ( 4.292 2.830 -8.913) 10.289 2.732 ( 3.245 -2.092 -10.485) 11.173 2.768 ( -4.065 0.952 -6.422) 7.660 2.827 ( -4.715 -3.559 -8.387) 10.259 4.769 ( 3.864 9.150 -6.893) 12.089 4.840 ( -3.659 6.945 -6.071) 9.924 5.038 ( 1.524 -17.349 -17.953) 25.012 5.068 ( -1.665 -15.637 -15.611) 22.158 5.886 ( 3.653 -2.218 -5.238) 6.760 5.895 ( 2.334 -2.858 -5.953) 7.004 5.942 ( -2.423 -1.403 -3.336) 4.356 5.964 ( -4.366 -3.612 -3.313) 6.564 6.633 ( 20.793 1.524 -2.769) 21.032 6.685 ( 19.230 -3.715 -4.923) 20.195 6.953 ( -13.265 0.668 -1.474) 13.364 6.985 ( -12.642 -2.600 -2.971) 13.244 ======================= Grid point 390 (127/147) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.497 ( 0.000 0.000 -4.931) 4.931 1.497 ( 0.000 0.000 4.931) 4.931 1.690 ( 0.000 0.000 -2.886) 2.886 1.690 ( 0.000 0.000 2.886) 2.886 2.072 ( 0.000 0.000 -2.148) 2.148 2.072 ( 0.000 0.000 2.148) 2.148 2.074 ( 0.000 0.000 -6.567) 6.567 2.074 ( 0.000 0.000 6.567) 6.567 3.034 ( 0.000 0.000 -2.417) 2.417 3.034 ( 0.000 0.000 2.417) 2.417 3.374 ( 0.000 0.000 -0.678) 0.678 3.374 ( 0.000 0.000 0.678) 0.678 5.885 ( 0.000 0.000 -6.768) 6.768 5.885 ( 0.000 0.000 6.768) 6.768 6.344 ( 0.000 0.000 -2.167) 2.167 6.344 ( 0.000 0.000 2.167) 2.167 6.394 ( 0.000 0.000 -5.228) 5.228 6.394 ( 0.000 0.000 5.228) 5.228 6.470 ( 0.000 0.000 -1.479) 1.479 6.470 ( 0.000 0.000 1.479) 1.479 7.221 ( 0.000 0.000 -4.529) 4.529 7.221 ( 0.000 0.000 4.529) 4.529 7.993 ( 0.000 0.000 -2.714) 2.714 7.993 ( 0.000 0.000 2.714) 2.714 ======================= Grid point 392 (128/147) ======================= q-point: ( 0.20 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.531 ( 3.427 0.000 -4.478) 5.638 1.531 ( 3.427 0.000 4.478) 5.638 1.689 ( -0.183 0.000 -2.325) 2.332 1.689 ( -0.183 0.000 2.325) 2.332 2.029 ( -4.498 0.000 -5.631) 7.207 2.029 ( -4.498 0.000 5.631) 7.207 2.073 ( 0.039 0.000 -1.725) 1.725 2.073 ( 0.039 0.000 1.725) 1.725 3.070 ( 3.785 0.000 -2.483) 4.527 3.070 ( 3.785 0.000 2.483) 4.527 3.363 ( -1.394 0.000 -0.903) 1.661 3.363 ( -1.394 0.000 0.903) 1.661 5.958 ( 7.454 0.000 -7.113) 10.303 5.958 ( 7.454 0.000 7.113) 10.303 6.342 ( -0.174 0.000 -1.649) 1.658 6.342 ( -0.174 0.000 1.649) 1.658 6.367 ( -3.094 0.000 -5.716) 6.500 6.367 ( -3.094 0.000 5.716) 6.500 6.477 ( 0.697 0.000 -1.092) 1.295 6.477 ( 0.697 0.000 1.092) 1.295 7.202 ( -1.884 0.000 -3.780) 4.224 7.202 ( -1.884 0.000 3.780) 4.224 8.008 ( 1.356 0.000 -2.283) 2.656 8.008 ( 1.356 0.000 2.283) 2.656 ======================= Grid point 394 (129/147) ======================= q-point: ( 0.40 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.597 ( 2.868 0.000 -2.325) 3.692 1.597 ( 2.868 0.000 2.325) 3.692 1.685 ( -0.113 0.000 -0.882) 0.889 1.685 ( -0.113 0.000 0.882) 0.889 1.943 ( -3.662 0.000 -2.676) 4.535 1.943 ( -3.662 0.000 2.676) 4.536 2.074 ( 0.025 0.000 -0.651) 0.651 2.074 ( 0.025 0.000 0.651) 0.651 3.150 ( 3.853 0.000 -1.640) 4.187 3.150 ( 3.853 0.000 1.640) 4.187 3.324 ( -2.359 0.000 -0.942) 2.540 3.324 ( -2.359 0.000 0.942) 2.540 6.119 ( 9.142 0.000 -7.106) 11.579 6.119 ( 9.142 0.000 7.106) 11.579 6.281 ( -6.365 0.000 -6.477) 9.081 6.281 ( -6.365 0.000 6.477) 9.081 6.339 ( -0.082 0.000 -0.580) 0.585 6.339 ( -0.082 0.000 0.580) 0.585 6.489 ( 0.405 0.000 -0.367) 0.546 6.489 ( 0.405 0.000 0.367) 0.546 7.169 ( -1.227 0.000 -1.523) 1.956 7.169 ( -1.227 0.000 1.523) 1.956 8.030 ( 0.817 0.000 -0.919) 1.229 8.030 ( 0.817 0.000 0.919) 1.229 ======================= Grid point 400 (130/147) ======================= q-point: ( 0.00 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 138 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.509 ( 0.000 1.411 -4.642) 4.852 1.509 ( 0.000 1.411 4.642) 4.852 1.744 ( 0.000 4.672 -3.630) 5.916 1.744 ( 0.000 4.672 3.630) 5.916 2.064 ( 0.000 0.402 -3.748) 3.769 2.064 ( 0.000 0.402 3.748) 3.769 2.103 ( 0.000 1.840 -0.457) 1.895 2.103 ( 0.000 1.840 0.457) 1.895 3.022 ( 0.000 -1.214 -1.700) 2.089 3.022 ( 0.000 -1.214 1.700) 2.089 3.331 ( 0.000 -4.443 -0.755) 4.507 3.331 ( 0.000 -4.443 0.755) 4.507 5.851 ( 0.000 -3.561 -5.170) 6.278 5.851 ( 0.000 -3.561 5.170) 6.278 6.266 ( 0.000 -7.034 -1.549) 7.202 6.266 ( 0.000 -7.034 1.549) 7.202 6.371 ( 0.000 -4.694 -3.321) 5.750 6.371 ( 0.000 -4.694 3.321) 5.750 6.441 ( 0.000 -1.434 -2.406) 2.801 6.441 ( 0.000 -1.434 2.406) 2.801 7.196 ( 0.000 -2.898 -5.437) 6.161 7.196 ( 0.000 -2.898 5.437) 6.161 7.882 ( 0.000 -11.058 -3.018) 11.463 7.882 ( 0.000 -11.058 3.018) 11.463 ======================= Grid point 402 (131/147) ======================= q-point: ( 0.20 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.537 ( 2.780 0.860 -4.251) 5.152 1.537 ( 2.780 0.860 4.251) 5.152 1.736 ( -1.034 3.772 -2.640) 4.719 1.736 ( -1.034 3.772 2.640) 4.719 2.030 ( -2.803 1.232 -5.726) 6.494 2.030 ( -2.803 1.232 5.726) 6.494 2.111 ( 0.287 2.957 -2.929) 4.172 2.111 ( 0.287 2.957 2.929) 4.172 3.050 ( 3.040 -1.990 -1.877) 4.090 3.050 ( 3.040 -1.990 1.877) 4.090 3.319 ( -1.369 -4.447 -0.921) 4.743 3.319 ( -1.369 -4.447 0.921) 4.743 5.924 ( 7.383 -3.651 -5.370) 9.833 5.924 ( 7.383 -3.651 5.370) 9.833 6.248 ( -1.891 -7.129 -0.820) 7.421 6.248 ( -1.891 -7.129 0.820) 7.421 6.382 ( 0.643 -2.781 -2.477) 3.779 6.382 ( 0.643 -2.781 2.477) 3.779 6.432 ( -0.787 -2.724 -1.247) 3.098 6.432 ( -0.787 -2.724 1.247) 3.098 7.178 ( -1.781 -2.676 -4.588) 5.602 7.178 ( -1.781 -2.676 4.588) 5.602 7.895 ( 1.274 -11.201 -2.567) 11.562 7.895 ( 1.274 -11.201 2.567) 11.562 ======================= Grid point 404 (132/147) ======================= q-point: ( 0.40 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.593 ( 2.778 -0.031 -2.438) 3.696 1.593 ( 2.778 -0.031 2.438) 3.696 1.706 ( -1.910 1.288 -0.350) 2.330 1.706 ( -1.910 1.288 0.350) 2.330 1.988 ( -1.386 4.912 -2.465) 5.668 1.988 ( -1.386 4.912 2.465) 5.668 2.111 ( -0.138 3.365 -1.095) 3.542 2.111 ( -0.138 3.365 1.095) 3.542 3.115 ( 3.225 -3.385 -1.315) 4.857 3.115 ( 3.225 -3.385 1.315) 4.857 3.283 ( -2.116 -4.198 -0.841) 4.776 3.283 ( -2.116 -4.198 0.841) 4.776 6.076 ( 8.069 -5.430 -4.875) 10.879 6.076 ( 8.069 -5.430 4.875) 10.879 6.197 ( -3.975 -5.472 -2.675) 7.273 6.197 ( -3.975 -5.472 2.675) 7.273 6.374 ( -1.064 1.182 -2.262) 2.765 6.374 ( -1.064 1.182 2.262) 2.765 6.430 ( 0.377 -5.855 -0.690) 5.908 6.430 ( 0.377 -5.855 0.690) 5.908 7.146 ( -1.203 -2.371 -1.890) 3.262 7.146 ( -1.203 -2.371 1.890) 3.262 7.916 ( 0.771 -11.418 -1.048) 11.492 7.916 ( 0.771 -11.418 1.048) 11.492 ======================= Grid point 410 (133/147) ======================= q-point: ( 0.00 0.15 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 138 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.553 ( 0.000 3.070 -3.859) 4.931 1.553 ( 0.000 3.070 3.859) 4.931 1.819 ( 0.000 1.868 -3.434) 3.910 1.819 ( 0.000 1.868 3.434) 3.910 2.097 ( 0.000 1.852 -2.123) 2.817 2.097 ( 0.000 1.852 2.123) 2.817 2.144 ( 0.000 3.538 -0.641) 3.596 2.144 ( 0.000 3.538 0.641) 3.596 2.993 ( 0.000 -1.569 -0.409) 1.621 2.993 ( 0.000 -1.569 0.409) 1.621 3.206 ( 0.000 -8.237 -0.924) 8.289 3.206 ( 0.000 -8.237 0.924) 8.289 5.744 ( 0.000 -7.774 -0.484) 7.789 5.744 ( 0.000 -7.774 0.484) 7.789 6.072 ( 0.000 -12.922 -7.244) 14.814 6.072 ( 0.000 -12.922 7.244) 14.814 6.245 ( 0.000 -6.984 -6.361) 9.447 6.245 ( 0.000 -6.984 6.361) 9.447 6.399 ( 0.000 -3.807 -2.140) 4.367 6.399 ( 0.000 -3.807 2.140) 4.367 7.087 ( 0.000 -9.292 -6.766) 11.494 7.087 ( 0.000 -9.292 6.766) 11.494 7.610 ( 0.000 -15.183 -2.877) 15.453 7.610 ( 0.000 -15.183 2.877) 15.453 ======================= Grid point 412 (134/147) ======================= q-point: ( 0.20 0.15 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.569 ( 1.642 2.486 -3.745) 4.786 1.569 ( 1.642 2.486 3.745) 4.786 1.784 ( -3.549 0.570 -0.967) 3.722 1.784 ( -3.549 0.570 0.967) 3.722 2.098 ( 0.849 4.849 -4.165) 6.449 2.098 ( 0.849 4.849 4.165) 6.449 2.168 ( 1.534 3.211 -5.727) 6.743 2.168 ( 1.534 3.211 5.727) 6.743 3.001 ( 1.060 -2.763 -0.547) 3.009 3.001 ( 1.060 -2.763 0.547) 3.009 3.195 ( -1.265 -8.206 -0.901) 8.351 3.195 ( -1.265 -8.206 0.901) 8.351 5.804 ( 5.552 -9.175 -3.017) 11.140 5.804 ( 5.552 -9.175 3.017) 11.140 6.074 ( 0.446 -11.028 -7.373) 13.273 6.074 ( 0.446 -11.028 7.373) 13.273 6.255 ( 0.953 -7.725 -4.973) 9.236 6.255 ( 0.953 -7.725 4.973) 9.236 6.391 ( -0.841 -3.218 -2.015) 3.888 6.391 ( -0.841 -3.218 2.015) 3.888 7.084 ( -0.291 -7.670 -5.850) 9.651 7.084 ( -0.291 -7.670 5.850) 9.651 7.613 ( 0.307 -16.290 -2.782) 16.529 7.613 ( 0.307 -16.290 2.782) 16.529 ======================= Grid point 414 (135/147) ======================= q-point: ( 0.40 0.15 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.605 ( 1.922 1.357 -2.572) 3.486 1.605 ( 1.922 1.357 2.572) 3.486 1.715 ( -3.183 -0.401 -1.320) 3.469 1.715 ( -3.183 -0.401 1.320) 3.469 2.127 ( 1.692 8.324 -2.887) 8.971 2.127 ( 1.692 8.324 2.887) 8.971 2.178 ( -0.359 3.200 -3.859) 5.026 2.178 ( -0.359 3.200 3.859) 5.026 3.030 ( 1.581 -5.079 -0.472) 5.340 3.030 ( 1.581 -5.079 0.472) 5.340 3.165 ( -1.558 -7.807 -0.514) 7.978 3.165 ( -1.558 -7.807 0.514) 7.978 5.887 ( 2.489 -13.321 -2.660) 13.811 5.887 ( 2.489 -13.321 2.660) 13.811 6.095 ( 1.480 -6.877 -4.467) 8.333 6.095 ( 1.480 -6.877 4.467) 8.333 6.272 ( 0.638 -8.832 -1.925) 9.061 6.272 ( 0.638 -8.832 1.925) 9.061 6.373 ( -0.834 -1.881 -1.065) 2.317 6.373 ( -0.834 -1.881 1.065) 2.317 7.079 ( -0.187 -4.542 -2.525) 5.200 7.079 ( -0.187 -4.542 2.525) 5.200 7.618 ( 0.143 -18.325 -1.334) 18.375 7.618 ( 0.143 -18.325 1.334) 18.375 ======================= Grid point 420 (136/147) ======================= q-point: ( 0.00 0.23 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 138 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.624 ( 0.000 4.160 -2.416) 4.811 1.624 ( 0.000 4.160 2.416) 4.811 1.814 ( 0.000 -1.670 -0.645) 1.791 1.814 ( 0.000 -1.670 0.645) 1.791 2.077 ( 0.000 -3.351 -9.518) 10.090 2.077 ( 0.000 -3.351 9.518) 10.090 2.268 ( 0.000 7.631 -1.125) 7.714 2.268 ( 0.000 7.631 1.125) 7.714 2.963 ( 0.000 -1.594 -3.280) 3.647 2.963 ( 0.000 -1.594 3.280) 3.647 3.020 ( 0.000 -10.773 -1.188) 10.838 3.020 ( 0.000 -10.773 1.188) 10.838 5.537 ( 0.000 -13.758 -11.883) 18.179 5.537 ( 0.000 -13.758 11.883) 18.179 5.790 ( 0.000 -15.707 -12.229) 19.906 5.790 ( 0.000 -15.707 12.229) 19.906 6.122 ( 0.000 -5.535 -6.058) 8.206 6.122 ( 0.000 -5.535 6.058) 8.206 6.275 ( 0.000 -9.308 -0.395) 9.316 6.275 ( 0.000 -9.308 0.395) 9.316 6.818 ( 0.000 -17.330 -6.742) 18.595 6.818 ( 0.000 -17.330 6.742) 18.595 7.370 ( 0.000 -8.926 -0.067) 8.926 7.370 ( 0.000 -8.926 0.067) 8.926 ======================= Grid point 422 (137/147) ======================= q-point: ( 0.20 0.23 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.630 ( 0.616 3.629 -2.643) 4.532 1.630 ( 0.616 3.629 2.643) 4.532 1.769 ( -4.059 -1.421 -1.723) 4.633 1.769 ( -4.059 -1.421 1.723) 4.633 2.117 ( 3.529 -2.683 -6.396) 7.782 2.117 ( 3.529 -2.683 6.396) 7.782 2.287 ( 1.862 7.853 -1.448) 8.200 2.287 ( 1.862 7.853 1.448) 8.200 2.950 ( -1.182 -2.594 -2.717) 3.938 2.950 ( -1.182 -2.594 2.717) 3.938 3.010 ( -1.056 -10.609 -1.095) 10.718 3.010 ( -1.056 -10.609 1.095) 10.718 5.565 ( 2.181 -15.165 -11.063) 18.897 5.565 ( 2.181 -15.165 11.063) 18.897 5.812 ( 2.280 -16.091 -10.926) 19.583 5.812 ( 2.280 -16.091 10.926) 19.583 6.130 ( 0.818 -5.051 -3.908) 6.438 6.130 ( 0.818 -5.051 3.908) 6.438 6.285 ( 0.882 -7.836 -1.437) 8.015 6.285 ( 0.882 -7.836 1.437) 8.015 6.858 ( 4.592 -15.256 -6.154) 17.079 6.858 ( 4.592 -15.256 6.154) 17.080 7.345 ( -2.937 -10.207 -1.778) 10.769 7.345 ( -2.937 -10.207 1.778) 10.769 ======================= Grid point 424 (138/147) ======================= q-point: ( 0.40 0.23 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.647 ( 1.364 2.811 -2.837) 4.220 1.647 ( 1.364 2.811 2.837) 4.220 1.698 ( -3.168 -0.753 -2.875) 4.344 1.698 ( -3.168 -0.753 2.875) 4.344 2.173 ( 1.991 -2.145 -2.263) 3.699 2.173 ( 1.991 -2.145 2.263) 3.699 2.317 ( 1.010 8.823 -1.133) 8.953 2.317 ( 1.010 8.823 1.133) 8.953 2.934 ( -0.395 -4.609 -1.393) 4.831 2.934 ( -0.395 -4.609 1.393) 4.831 2.988 ( -0.996 -10.242 -0.544) 10.305 2.988 ( -0.996 -10.242 0.544) 10.305 5.592 ( 0.680 -16.586 -4.569) 17.217 5.592 ( 0.680 -16.586 4.569) 17.217 5.853 ( 1.490 -17.993 -4.269) 18.552 5.853 ( 1.490 -17.993 4.269) 18.552 6.145 ( 0.618 -4.622 -0.863) 4.743 6.145 ( 0.618 -4.622 0.863) 4.743 6.297 ( 0.301 -6.064 -0.748) 6.117 6.297 ( 0.301 -6.064 0.748) 6.117 6.969 ( 5.976 -7.167 -3.510) 9.970 6.969 ( 5.976 -7.167 3.510) 9.970 7.270 ( -4.346 -15.693 -2.047) 16.412 7.270 ( -4.346 -15.693 2.047) 16.412 ======================= Grid point 430 (139/147) ======================= q-point: ( 0.00 0.31 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 138 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.699 ( 0.000 2.342 -1.282) 2.670 1.699 ( 0.000 2.342 1.283) 2.670 1.788 ( 0.000 0.446 -0.098) 0.457 1.788 ( 0.000 0.446 0.098) 0.457 1.990 ( 0.000 -4.941 -9.399) 10.618 1.990 ( 0.000 -4.941 9.399) 10.618 2.397 ( 0.000 5.141 -1.290) 5.300 2.397 ( 0.000 5.141 1.290) 5.300 2.797 ( 0.000 -11.891 -0.795) 11.917 2.797 ( 0.000 -11.891 0.795) 11.917 2.930 ( 0.000 -2.115 -3.584) 4.162 2.930 ( 0.000 -2.115 3.584) 4.162 5.228 ( 0.000 -17.262 -21.894) 27.881 5.228 ( 0.000 -17.262 21.894) 27.881 5.467 ( 0.000 -17.857 -15.348) 23.546 5.467 ( 0.000 -17.857 15.348) 23.546 6.036 ( 0.000 -5.089 -1.602) 5.335 6.036 ( 0.000 -5.089 1.602) 5.335 6.050 ( 0.000 -10.962 -4.284) 11.769 6.050 ( 0.000 -10.962 4.284) 11.769 6.502 ( 0.000 -13.982 -6.961) 15.619 6.502 ( 0.000 -13.982 6.961) 15.619 7.244 ( 0.000 -4.755 -1.770) 5.074 7.244 ( 0.000 -4.755 1.770) 5.074 ======================= Grid point 432 (140/147) ======================= q-point: ( 0.20 0.31 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.683 ( -1.482 0.477 -1.230) 1.984 1.683 ( -1.482 0.477 1.230) 1.984 1.771 ( -1.424 3.243 -0.925) 3.661 1.771 ( -1.424 3.243 0.925) 3.661 2.029 ( 3.562 -5.650 -7.032) 9.699 2.029 ( 3.562 -5.650 7.032) 9.699 2.419 ( 2.216 5.155 -1.453) 5.796 2.419 ( 2.216 5.155 1.453) 5.796 2.789 ( -0.754 -11.648 -0.467) 11.682 2.789 ( -0.754 -11.648 0.467) 11.682 2.905 ( -2.559 -2.575 -3.929) 5.349 2.905 ( -2.559 -2.575 3.929) 5.349 5.244 ( 1.441 -17.227 -19.234) 25.861 5.244 ( 1.441 -17.227 19.234) 25.861 5.462 ( -0.553 -19.488 -13.555) 23.745 5.462 ( -0.553 -19.488 13.555) 23.745 6.038 ( 0.607 -6.286 -1.282) 6.444 6.038 ( 0.607 -6.286 1.282) 6.444 6.112 ( 4.419 -7.679 -5.689) 10.529 6.112 ( 4.419 -7.679 5.689) 10.529 6.564 ( 8.094 -13.498 -7.231) 17.320 6.564 ( 8.094 -13.498 7.231) 17.320 7.207 ( -4.515 -4.869 -2.303) 7.028 7.207 ( -4.515 -4.869 2.303) 7.028 ======================= Grid point 434 (141/147) ======================= q-point: ( 0.40 0.31 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.661 ( -0.693 -0.758 -0.560) 1.170 1.661 ( -0.693 -0.758 0.560) 1.170 1.749 ( -0.764 5.566 -0.585) 5.648 1.749 ( -0.764 5.566 0.585) 5.648 2.086 ( 2.018 -6.245 -2.721) 7.105 2.086 ( 2.018 -6.245 2.721) 7.105 2.458 ( 1.508 5.154 -0.820) 5.432 2.458 ( 1.508 5.154 0.820) 5.432 2.780 ( -0.029 -10.626 -1.446) 10.724 2.780 ( -0.029 -10.626 1.446) 10.724 2.854 ( -2.250 -3.956 -2.913) 5.404 2.854 ( -2.250 -3.956 2.913) 5.404 5.267 ( 0.788 -16.480 -8.466) 18.545 5.267 ( 0.788 -16.480 8.466) 18.545 5.451 ( -0.455 -22.165 -6.154) 23.008 5.451 ( -0.455 -22.165 6.154) 23.008 6.054 ( 0.813 -5.433 -0.214) 5.498 6.054 ( 0.813 -5.433 0.214) 5.498 6.150 ( 0.142 -8.445 -2.165) 8.720 6.150 ( 0.142 -8.445 2.165) 8.720 6.800 ( 16.057 -9.054 -5.220) 19.158 6.800 ( 16.057 -9.054 5.220) 19.158 7.064 ( -11.651 -6.154 -3.374) 13.601 7.064 ( -11.651 -6.154 3.374) 13.601 ======================= Grid point 440 (142/147) ======================= q-point: ( 0.00 0.38 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 138 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.690 ( 0.000 -1.704 -2.144) 2.739 1.690 ( 0.000 -1.704 2.144) 2.739 1.822 ( 0.000 -0.745 -4.651) 4.710 1.822 ( 0.000 -0.745 4.651) 4.710 1.955 ( 0.000 4.309 -4.306) 6.091 1.955 ( 0.000 4.309 4.306) 6.091 2.456 ( 0.000 1.044 -2.263) 2.492 2.456 ( 0.000 1.044 2.263) 2.492 2.568 ( 0.000 -11.687 -2.700) 11.994 2.568 ( 0.000 -11.687 2.700) 11.994 2.884 ( 0.000 -2.448 -3.131) 3.974 2.884 ( 0.000 -2.448 3.131) 3.974 4.910 ( 0.000 -14.588 -21.430) 25.923 4.910 ( 0.000 -14.588 21.430) 25.924 5.127 ( 0.000 -15.895 -13.490) 20.848 5.127 ( 0.000 -15.895 13.490) 20.848 5.826 ( 0.000 -8.889 -2.115) 9.138 5.826 ( 0.000 -8.889 2.115) 9.138 6.008 ( 0.000 -0.276 -7.133) 7.139 6.008 ( 0.000 -0.276 7.133) 7.139 6.280 ( 0.000 -9.380 -6.638) 11.491 6.280 ( 0.000 -9.380 6.638) 11.491 7.173 ( 0.000 -2.732 -1.612) 3.172 7.173 ( 0.000 -2.732 1.612) 3.172 ======================= Grid point 442 (143/147) ======================= q-point: ( 0.20 0.38 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.672 ( -1.225 -0.521 -1.522) 2.022 1.672 ( -1.225 -0.521 1.522) 2.022 1.846 ( 1.744 0.139 -3.284) 3.721 1.846 ( 1.744 0.139 3.284) 3.721 1.958 ( 0.512 2.380 -3.050) 3.902 1.958 ( 0.512 2.380 3.050) 3.902 2.469 ( 0.917 -0.734 -5.390) 5.517 2.469 ( 0.917 -0.734 5.390) 5.517 2.573 ( 1.137 -9.713 -5.307) 11.127 2.573 ( 1.137 -9.713 5.307) 11.127 2.853 ( -3.292 -2.636 -3.443) 5.445 2.853 ( -3.292 -2.636 3.443) 5.445 4.929 ( 1.931 -14.525 -20.307) 25.041 4.929 ( 1.931 -14.525 20.307) 25.041 5.107 ( -2.105 -15.784 -13.734) 21.029 5.107 ( -2.105 -15.784 13.734) 21.029 5.871 ( 3.378 -8.324 -1.733) 9.148 5.871 ( 3.378 -8.324 1.733) 9.148 6.036 ( 0.991 -2.213 -6.306) 6.756 6.036 ( 0.991 -2.213 6.306) 6.756 6.359 ( 11.209 -7.670 -6.807) 15.192 6.359 ( 11.209 -7.670 6.807) 15.192 7.137 ( -4.540 -2.603 -1.835) 5.546 7.137 ( -4.540 -2.603 1.835) 5.546 ======================= Grid point 444 (144/147) ======================= q-point: ( 0.40 0.38 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.660 ( -0.192 0.961 -0.446) 1.076 1.660 ( -0.192 0.961 0.446) 1.076 1.864 ( 0.235 3.499 -0.537) 3.548 1.864 ( 0.235 3.499 0.537) 3.548 1.974 ( 0.828 -2.194 -1.024) 2.559 1.974 ( 0.828 -2.194 1.024) 2.559 2.471 ( -0.425 -5.601 -3.414) 6.573 2.471 ( -0.425 -5.601 3.414) 6.573 2.623 ( 3.567 -3.695 -4.775) 7.013 2.623 ( 3.567 -3.695 4.775) 7.013 2.779 ( -4.002 -3.733 -3.155) 6.317 2.779 ( -4.002 -3.733 3.155) 6.317 4.973 ( 2.506 -13.518 -14.611) 20.063 4.973 ( 2.506 -13.518 14.611) 20.063 5.059 ( -2.663 -16.667 -12.032) 20.728 5.059 ( -2.663 -16.667 12.032) 20.728 5.929 ( 3.325 -6.768 -0.109) 7.541 5.929 ( 3.325 -6.768 0.109) 7.541 6.004 ( -3.466 -6.168 -2.355) 7.457 6.004 ( -3.466 -6.168 2.355) 7.457 6.668 ( 19.488 -4.304 -3.951) 20.345 6.668 ( 19.488 -4.304 3.951) 20.345 6.985 ( -12.717 -2.739 -2.384) 13.225 6.985 ( -12.717 -2.739 2.384) 13.225 ======================= Grid point 450 (145/147) ======================= q-point: ( 0.00 0.46 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 138 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.664 ( 0.000 -0.758 -0.992) 1.249 1.664 ( 0.000 -0.758 0.992) 1.249 1.786 ( 0.000 -1.345 -1.927) 2.350 1.786 ( 0.000 -1.345 1.927) 2.350 2.110 ( 0.000 9.413 -4.173) 10.297 2.110 ( 0.000 9.413 4.173) 10.297 2.350 ( 0.000 -10.366 -4.600) 11.341 2.350 ( 0.000 -10.366 4.600) 11.341 2.454 ( 0.000 -0.524 -1.532) 1.619 2.454 ( 0.000 -0.524 1.532) 1.619 2.845 ( 0.000 -1.242 -1.135) 1.682 2.845 ( 0.000 -1.242 1.135) 1.682 4.704 ( 0.000 -5.843 -9.027) 10.753 4.704 ( 0.000 -5.843 9.027) 10.753 4.905 ( 0.000 -6.146 -5.228) 8.069 4.905 ( 0.000 -6.146 5.228) 8.069 5.712 ( 0.000 -2.896 -0.927) 3.041 5.712 ( 0.000 -2.896 0.927) 3.041 6.026 ( 0.000 1.836 -6.199) 6.465 6.026 ( 0.000 1.836 6.199) 6.465 6.137 ( 0.000 -5.106 -5.846) 7.762 6.137 ( 0.000 -5.106 5.846) 7.762 7.137 ( 0.000 -0.937 -0.603) 1.114 7.137 ( 0.000 -0.937 0.603) 1.114 ======================= Grid point 452 (146/147) ======================= q-point: ( 0.20 0.46 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.674 ( 1.230 0.517 -0.202) 1.350 1.674 ( 1.230 0.517 0.202) 1.350 1.792 ( 0.516 -2.569 -2.218) 3.433 1.792 ( 0.516 -2.569 2.218) 3.433 2.107 ( -0.473 9.626 -4.025) 10.444 2.107 ( -0.473 9.626 4.025) 10.444 2.331 ( -1.864 -10.077 -4.877) 11.349 2.331 ( -1.864 -10.077 4.877) 11.349 2.494 ( 4.256 -0.940 -2.688) 5.121 2.494 ( 4.256 -0.940 2.688) 5.121 2.812 ( -3.627 -1.313 -1.387) 4.099 2.812 ( -3.627 -1.313 1.387) 4.099 4.723 ( 2.083 -5.797 -8.562) 10.547 4.723 ( 2.083 -5.797 8.562) 10.547 4.892 ( -1.655 -5.858 -5.502) 8.205 4.892 ( -1.655 -5.858 5.502) 8.205 5.759 ( 3.840 -2.988 -0.765) 4.926 5.759 ( 3.840 -2.988 0.765) 4.926 6.004 ( -3.439 -1.029 -2.858) 4.588 6.004 ( -3.439 -1.029 2.858) 4.588 6.265 ( 15.281 -2.278 -3.023) 15.743 6.265 ( 15.281 -2.278 3.023) 15.743 7.103 ( -4.405 -0.879 -0.660) 4.540 7.103 ( -4.405 -0.879 0.660) 4.540 ======================= Grid point 454 (147/147) ======================= q-point: ( 0.40 0.46 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.702 ( 1.267 3.190 -0.475) 3.465 1.702 ( 1.267 3.190 0.475) 3.465 1.800 ( 0.289 -5.061 -1.436) 5.269 1.800 ( 0.289 -5.061 1.436) 5.269 2.096 ( -0.508 9.867 -1.945) 10.070 2.096 ( -0.508 9.867 1.945) 10.070 2.299 ( -1.231 -10.232 -2.347) 10.570 2.299 ( -1.231 -10.232 2.347) 10.570 2.595 ( 6.331 -0.595 -2.378) 6.789 2.595 ( 6.331 -0.595 2.378) 6.789 2.722 ( -5.931 -1.783 -1.815) 6.454 2.722 ( -5.931 -1.783 1.815) 6.454 4.776 ( 3.597 -5.657 -7.482) 10.046 4.776 ( 3.596 -5.657 7.482) 10.046 4.843 ( -3.528 -5.612 -6.307) 9.150 4.843 ( -3.528 -5.612 6.307) 9.150 5.830 ( 4.300 -2.848 -0.177) 5.161 5.830 ( 4.300 -2.848 0.177) 5.161 5.918 ( -5.297 -2.447 -0.818) 5.892 5.918 ( -5.297 -2.447 0.818) 5.892 6.622 ( 21.207 -0.909 -1.423) 21.274 6.622 ( 21.207 -0.909 1.423) 21.274 6.949 ( -13.340 -0.969 -0.841) 13.401 6.949 ( -13.340 -0.969 0.841) 13.401 =================== 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 3/18720 10.0 133.437 125.930 120.100 0.000 0.000 0.000 3/18720 20.0 27.030 41.315 32.648 0.000 0.000 0.000 3/18720 30.0 12.935 24.215 17.194 0.000 0.000 0.000 3/18720 40.0 8.636 18.183 12.065 0.000 0.000 0.000 3/18720 50.0 6.559 14.765 9.516 0.000 0.000 0.000 3/18720 60.0 5.311 12.422 7.944 0.000 0.000 0.000 3/18720 70.0 4.476 10.699 6.856 0.000 0.000 0.000 3/18720 80.0 3.879 9.385 6.049 0.000 0.000 0.000 3/18720 90.0 3.430 8.355 5.422 0.000 0.000 0.000 3/18720 100.0 3.079 7.528 4.917 0.000 0.000 0.000 3/18720 110.0 2.798 6.850 4.502 0.000 0.000 0.000 3/18720 120.0 2.566 6.285 4.152 0.000 0.000 0.000 3/18720 130.0 2.371 5.807 3.854 0.000 0.000 0.000 3/18720 140.0 2.205 5.398 3.596 0.000 0.000 0.000 3/18720 150.0 2.061 5.043 3.370 0.000 0.000 0.000 3/18720 160.0 1.935 4.732 3.172 0.000 0.000 0.000 3/18720 170.0 1.825 4.458 2.995 0.000 0.000 0.000 3/18720 180.0 1.726 4.214 2.837 0.000 0.000 0.000 3/18720 190.0 1.638 3.996 2.695 0.000 0.000 0.000 3/18720 200.0 1.558 3.799 2.566 0.000 0.000 0.000 3/18720 210.0 1.486 3.621 2.449 0.000 0.000 0.000 3/18720 220.0 1.420 3.459 2.342 0.000 0.000 0.000 3/18720 230.0 1.360 3.311 2.244 0.000 0.000 0.000 3/18720 240.0 1.305 3.176 2.154 0.000 0.000 0.000 3/18720 250.0 1.254 3.051 2.071 0.000 0.000 0.000 3/18720 260.0 1.207 2.935 1.994 0.000 0.000 0.000 3/18720 270.0 1.163 2.828 1.923 0.000 0.000 0.000 3/18720 280.0 1.123 2.729 1.856 0.000 0.000 0.000 3/18720 290.0 1.085 2.636 1.794 0.000 0.000 0.000 3/18720 300.0 1.049 2.549 1.736 0.000 0.000 0.000 3/18720 310.0 1.016 2.468 1.681 0.000 0.000 0.000 3/18720 320.0 0.985 2.392 1.630 0.000 0.000 0.000 3/18720 330.0 0.956 2.321 1.582 0.000 0.000 0.000 3/18720 340.0 0.928 2.254 1.536 0.000 0.000 0.000 3/18720 350.0 0.902 2.190 1.494 0.000 0.000 0.000 3/18720 360.0 0.878 2.130 1.453 0.000 0.000 0.000 3/18720 370.0 0.854 2.074 1.415 0.000 0.000 0.000 3/18720 380.0 0.832 2.020 1.378 0.000 0.000 0.000 3/18720 390.0 0.811 1.969 1.343 0.000 0.000 0.000 3/18720 400.0 0.791 1.920 1.311 0.000 0.000 0.000 3/18720 410.0 0.772 1.874 1.279 0.000 0.000 0.000 3/18720 420.0 0.754 1.830 1.249 0.000 0.000 0.000 3/18720 430.0 0.737 1.788 1.221 0.000 0.000 0.000 3/18720 440.0 0.721 1.748 1.193 0.000 0.000 0.000 3/18720 450.0 0.705 1.709 1.167 0.000 0.000 0.000 3/18720 460.0 0.690 1.673 1.142 0.000 0.000 0.000 3/18720 470.0 0.675 1.637 1.118 0.000 0.000 0.000 3/18720 480.0 0.661 1.604 1.096 0.000 0.000 0.000 3/18720 490.0 0.648 1.571 1.074 0.000 0.000 0.000 3/18720 500.0 0.635 1.540 1.052 0.000 0.000 0.000 3/18720 510.0 0.623 1.510 1.032 0.000 0.000 0.000 3/18720 520.0 0.611 1.482 1.012 0.000 0.000 0.000 3/18720 530.0 0.600 1.454 0.994 0.000 0.000 0.000 3/18720 540.0 0.589 1.427 0.975 0.000 0.000 0.000 3/18720 550.0 0.578 1.402 0.958 0.000 0.000 0.000 3/18720 560.0 0.568 1.377 0.941 0.000 0.000 0.000 3/18720 570.0 0.558 1.353 0.925 0.000 0.000 0.000 3/18720 580.0 0.549 1.330 0.909 0.000 0.000 0.000 3/18720 590.0 0.539 1.308 0.894 0.000 0.000 0.000 3/18720 600.0 0.531 1.286 0.879 0.000 0.000 0.000 3/18720 610.0 0.522 1.265 0.865 0.000 0.000 0.000 3/18720 620.0 0.514 1.245 0.851 0.000 0.000 0.000 3/18720 630.0 0.506 1.226 0.838 0.000 0.000 0.000 3/18720 640.0 0.498 1.207 0.825 0.000 0.000 0.000 3/18720 650.0 0.490 1.188 0.812 0.000 0.000 0.000 3/18720 660.0 0.483 1.170 0.800 0.000 0.000 0.000 3/18720 670.0 0.476 1.153 0.788 0.000 0.000 0.000 3/18720 680.0 0.469 1.136 0.777 0.000 0.000 0.000 3/18720 690.0 0.462 1.120 0.766 0.000 0.000 0.000 3/18720 700.0 0.455 1.104 0.755 0.000 0.000 0.000 3/18720 710.0 0.449 1.089 0.744 0.000 0.000 0.000 3/18720 720.0 0.443 1.074 0.734 0.000 0.000 0.000 3/18720 730.0 0.437 1.059 0.724 0.000 0.000 0.000 3/18720 740.0 0.431 1.045 0.714 0.000 0.000 0.000 3/18720 750.0 0.425 1.031 0.705 0.000 0.000 0.000 3/18720 760.0 0.420 1.018 0.696 0.000 0.000 0.000 3/18720 770.0 0.414 1.005 0.687 0.000 0.000 0.000 3/18720 780.0 0.409 0.992 0.678 0.000 0.000 0.000 3/18720 790.0 0.404 0.979 0.669 0.000 0.000 0.000 3/18720 800.0 0.399 0.967 0.661 0.000 0.000 0.000 3/18720 810.0 0.394 0.955 0.653 0.000 0.000 0.000 3/18720 820.0 0.389 0.944 0.645 0.000 0.000 0.000 3/18720 830.0 0.385 0.932 0.637 0.000 0.000 0.000 3/18720 840.0 0.380 0.921 0.630 0.000 0.000 0.000 3/18720 850.0 0.376 0.911 0.623 0.000 0.000 0.000 3/18720 860.0 0.371 0.900 0.615 0.000 0.000 0.000 3/18720 870.0 0.367 0.890 0.608 0.000 0.000 0.000 3/18720 880.0 0.363 0.880 0.602 0.000 0.000 0.000 3/18720 890.0 0.359 0.870 0.595 0.000 0.000 0.000 3/18720 900.0 0.355 0.861 0.588 0.000 0.000 0.000 3/18720 910.0 0.351 0.851 0.582 0.000 0.000 0.000 3/18720 920.0 0.347 0.842 0.576 0.000 0.000 0.000 3/18720 930.0 0.344 0.833 0.569 0.000 0.000 0.000 3/18720 940.0 0.340 0.824 0.563 0.000 0.000 0.000 3/18720 950.0 0.336 0.816 0.557 0.000 0.000 0.000 3/18720 960.0 0.333 0.807 0.552 0.000 0.000 0.000 3/18720 970.0 0.330 0.799 0.546 0.000 0.000 0.000 3/18720 980.0 0.326 0.791 0.541 0.000 0.000 0.000 3/18720 990.0 0.323 0.783 0.535 0.000 0.000 0.000 3/18720 1000.0 0.320 0.775 0.530 0.000 0.000 0.000 3/18720 Thermal conductivity related properties were written into "kappa-m51312.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 19:05:51]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|