----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 07:26:04]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) Number of symmetry operations in supercell: 96 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 8.030552099999998 0.000000000000000 0.000000000000000 b 0.000000000000000 4.782311449999999 0.000000000000000 c 0.000000000000000 0.000000000000000 8.674783480000000 Atomic positions (fractional): *1 Na 0.14587910479540 0.75000000000000 0.42625016887240 22.990 2 Na 0.85412089520460 0.25000000000000 0.57374983112760 22.990 3 Na 0.35412089520460 0.25000000000000 0.92625016887240 22.990 4 Na 0.64587910479540 0.75000000000000 0.07374983112760 22.990 *5 K 0.51431399372860 0.75000000000000 0.68366002741686 39.098 6 K 0.01431399372860 0.75000000000000 0.81633997258314 39.098 7 K 0.48568600627140 0.25000000000000 0.31633997258314 39.098 8 K 0.98568600627140 0.25000000000000 0.18366002741686 39.098 *9 Se 0.77947697512746 0.75000000000000 0.39258174540883 78.960 10 Se 0.22052302487254 0.25000000000000 0.60741825459117 78.960 11 Se 0.27947697512746 0.75000000000000 0.10741825459117 78.960 12 Se 0.72052302487254 0.25000000000000 0.89258174540883 78.960 -------------------------------- unit cell --------------------------------- Lattice vectors: a 8.030552099999998 0.000000000000000 0.000000000000000 b 0.000000000000000 4.782311449999999 0.000000000000000 c 0.000000000000000 0.000000000000000 8.674783480000000 Atomic positions (fractional): *1 Na 0.14587910479540 0.75000000000000 0.42625016887240 22.990 > 1 2 Na 0.85412089520460 0.25000000000000 0.57374983112760 22.990 > 2 3 Na 0.35412089520460 0.25000000000000 0.92625016887240 22.990 > 3 4 Na 0.64587910479540 0.75000000000000 0.07374983112760 22.990 > 4 *5 K 0.51431399372860 0.75000000000000 0.68366002741686 39.098 > 5 6 K 0.01431399372860 0.75000000000000 0.81633997258314 39.098 > 6 7 K 0.48568600627140 0.25000000000000 0.31633997258314 39.098 > 7 8 K 0.98568600627140 0.25000000000000 0.18366002741686 39.098 > 8 *9 Se 0.77947697512746 0.75000000000000 0.39258174540883 78.960 > 9 10 Se 0.22052302487254 0.25000000000000 0.60741825459117 78.960 > 10 11 Se 0.27947697512746 0.75000000000000 0.10741825459117 78.960 > 11 12 Se 0.72052302487254 0.25000000000000 0.89258174540883 78.960 > 12 -------------------------------- super cell -------------------------------- Lattice vectors: a 16.061104199999996 0.000000000000000 0.000000000000000 b 0.000000000000000 14.346934349999998 0.000000000000000 c 0.000000000000000 0.000000000000000 17.349566960000001 Atomic positions (fractional): *1 Na 0.07293955239770 0.25000000000000 0.21312508443620 22.990 > 1 2 Na 0.57293955239770 0.25000000000000 0.21312508443620 22.990 > 1 3 Na 0.07293955239770 0.58333333333333 0.21312508443620 22.990 > 1 4 Na 0.57293955239770 0.58333333333333 0.21312508443620 22.990 > 1 5 Na 0.07293955239770 0.91666666666667 0.21312508443620 22.990 > 1 6 Na 0.57293955239770 0.91666666666667 0.21312508443620 22.990 > 1 7 Na 0.07293955239770 0.25000000000000 0.71312508443620 22.990 > 1 8 Na 0.57293955239770 0.25000000000000 0.71312508443620 22.990 > 1 9 Na 0.07293955239770 0.58333333333333 0.71312508443620 22.990 > 1 10 Na 0.57293955239770 0.58333333333333 0.71312508443620 22.990 > 1 11 Na 0.07293955239770 0.91666666666667 0.71312508443620 22.990 > 1 12 Na 0.57293955239770 0.91666666666667 0.71312508443620 22.990 > 1 13 Na 0.42706044760230 0.08333333333333 0.28687491556380 22.990 > 2 14 Na 0.92706044760230 0.08333333333333 0.28687491556380 22.990 > 2 15 Na 0.42706044760230 0.41666666666667 0.28687491556380 22.990 > 2 16 Na 0.92706044760230 0.41666666666667 0.28687491556380 22.990 > 2 17 Na 0.42706044760230 0.75000000000000 0.28687491556380 22.990 > 2 18 Na 0.92706044760230 0.75000000000000 0.28687491556380 22.990 > 2 19 Na 0.42706044760230 0.08333333333333 0.78687491556380 22.990 > 2 20 Na 0.92706044760230 0.08333333333333 0.78687491556380 22.990 > 2 21 Na 0.42706044760230 0.41666666666667 0.78687491556380 22.990 > 2 22 Na 0.92706044760230 0.41666666666667 0.78687491556380 22.990 > 2 23 Na 0.42706044760230 0.75000000000000 0.78687491556380 22.990 > 2 24 Na 0.92706044760230 0.75000000000000 0.78687491556380 22.990 > 2 25 Na 0.17706044760230 0.08333333333333 0.46312508443620 22.990 > 3 26 Na 0.67706044760230 0.08333333333333 0.46312508443620 22.990 > 3 27 Na 0.17706044760230 0.41666666666667 0.46312508443620 22.990 > 3 28 Na 0.67706044760230 0.41666666666667 0.46312508443620 22.990 > 3 29 Na 0.17706044760230 0.75000000000000 0.46312508443620 22.990 > 3 30 Na 0.67706044760230 0.75000000000000 0.46312508443620 22.990 > 3 31 Na 0.17706044760230 0.08333333333333 0.96312508443620 22.990 > 3 32 Na 0.67706044760230 0.08333333333333 0.96312508443620 22.990 > 3 33 Na 0.17706044760230 0.41666666666667 0.96312508443620 22.990 > 3 34 Na 0.67706044760230 0.41666666666667 0.96312508443620 22.990 > 3 35 Na 0.17706044760230 0.75000000000000 0.96312508443620 22.990 > 3 36 Na 0.67706044760230 0.75000000000000 0.96312508443620 22.990 > 3 37 Na 0.32293955239770 0.25000000000000 0.03687491556380 22.990 > 4 38 Na 0.82293955239770 0.25000000000000 0.03687491556380 22.990 > 4 39 Na 0.32293955239770 0.58333333333333 0.03687491556380 22.990 > 4 40 Na 0.82293955239770 0.58333333333333 0.03687491556380 22.990 > 4 41 Na 0.32293955239770 0.91666666666667 0.03687491556380 22.990 > 4 42 Na 0.82293955239770 0.91666666666667 0.03687491556380 22.990 > 4 43 Na 0.32293955239770 0.25000000000000 0.53687491556380 22.990 > 4 44 Na 0.82293955239770 0.25000000000000 0.53687491556380 22.990 > 4 45 Na 0.32293955239770 0.58333333333333 0.53687491556380 22.990 > 4 46 Na 0.82293955239770 0.58333333333333 0.53687491556380 22.990 > 4 47 Na 0.32293955239770 0.91666666666667 0.53687491556380 22.990 > 4 48 Na 0.82293955239770 0.91666666666667 0.53687491556380 22.990 > 4 *49 K 0.25715699686430 0.25000000000000 0.34183001370843 39.098 > 5 50 K 0.75715699686430 0.25000000000000 0.34183001370843 39.098 > 5 51 K 0.25715699686430 0.58333333333333 0.34183001370843 39.098 > 5 52 K 0.75715699686430 0.58333333333333 0.34183001370843 39.098 > 5 53 K 0.25715699686430 0.91666666666667 0.34183001370843 39.098 > 5 54 K 0.75715699686430 0.91666666666667 0.34183001370843 39.098 > 5 55 K 0.25715699686430 0.25000000000000 0.84183001370843 39.098 > 5 56 K 0.75715699686430 0.25000000000000 0.84183001370843 39.098 > 5 57 K 0.25715699686430 0.58333333333333 0.84183001370843 39.098 > 5 58 K 0.75715699686430 0.58333333333333 0.84183001370843 39.098 > 5 59 K 0.25715699686430 0.91666666666667 0.84183001370843 39.098 > 5 60 K 0.75715699686430 0.91666666666667 0.84183001370843 39.098 > 5 61 K 0.00715699686430 0.25000000000000 0.40816998629157 39.098 > 6 62 K 0.50715699686430 0.25000000000000 0.40816998629157 39.098 > 6 63 K 0.00715699686430 0.58333333333333 0.40816998629157 39.098 > 6 64 K 0.50715699686430 0.58333333333333 0.40816998629157 39.098 > 6 65 K 0.00715699686430 0.91666666666667 0.40816998629157 39.098 > 6 66 K 0.50715699686430 0.91666666666667 0.40816998629157 39.098 > 6 67 K 0.00715699686430 0.25000000000000 0.90816998629157 39.098 > 6 68 K 0.50715699686430 0.25000000000000 0.90816998629157 39.098 > 6 69 K 0.00715699686430 0.58333333333333 0.90816998629157 39.098 > 6 70 K 0.50715699686430 0.58333333333333 0.90816998629157 39.098 > 6 71 K 0.00715699686430 0.91666666666667 0.90816998629157 39.098 > 6 72 K 0.50715699686430 0.91666666666667 0.90816998629157 39.098 > 6 73 K 0.24284300313570 0.08333333333333 0.15816998629157 39.098 > 7 74 K 0.74284300313570 0.08333333333333 0.15816998629157 39.098 > 7 75 K 0.24284300313570 0.41666666666667 0.15816998629157 39.098 > 7 76 K 0.74284300313570 0.41666666666667 0.15816998629157 39.098 > 7 77 K 0.24284300313570 0.75000000000000 0.15816998629157 39.098 > 7 78 K 0.74284300313570 0.75000000000000 0.15816998629157 39.098 > 7 79 K 0.24284300313570 0.08333333333333 0.65816998629157 39.098 > 7 80 K 0.74284300313570 0.08333333333333 0.65816998629157 39.098 > 7 81 K 0.24284300313570 0.41666666666667 0.65816998629157 39.098 > 7 82 K 0.74284300313570 0.41666666666667 0.65816998629157 39.098 > 7 83 K 0.24284300313570 0.75000000000000 0.65816998629157 39.098 > 7 84 K 0.74284300313570 0.75000000000000 0.65816998629157 39.098 > 7 85 K 0.49284300313570 0.08333333333333 0.09183001370843 39.098 > 8 86 K 0.99284300313570 0.08333333333333 0.09183001370843 39.098 > 8 87 K 0.49284300313570 0.41666666666667 0.09183001370843 39.098 > 8 88 K 0.99284300313570 0.41666666666667 0.09183001370843 39.098 > 8 89 K 0.49284300313570 0.75000000000000 0.09183001370843 39.098 > 8 90 K 0.99284300313570 0.75000000000000 0.09183001370843 39.098 > 8 91 K 0.49284300313570 0.08333333333333 0.59183001370843 39.098 > 8 92 K 0.99284300313570 0.08333333333333 0.59183001370843 39.098 > 8 93 K 0.49284300313570 0.41666666666667 0.59183001370843 39.098 > 8 94 K 0.99284300313570 0.41666666666667 0.59183001370843 39.098 > 8 95 K 0.49284300313570 0.75000000000000 0.59183001370843 39.098 > 8 96 K 0.99284300313570 0.75000000000000 0.59183001370843 39.098 > 8 *97 Se 0.38973848756373 0.25000000000000 0.19629087270441 78.960 > 9 98 Se 0.88973848756373 0.25000000000000 0.19629087270441 78.960 > 9 99 Se 0.38973848756373 0.58333333333333 0.19629087270441 78.960 > 9 100 Se 0.88973848756373 0.58333333333333 0.19629087270441 78.960 > 9 101 Se 0.38973848756373 0.91666666666667 0.19629087270441 78.960 > 9 102 Se 0.88973848756373 0.91666666666667 0.19629087270441 78.960 > 9 103 Se 0.38973848756373 0.25000000000000 0.69629087270441 78.960 > 9 104 Se 0.88973848756373 0.25000000000000 0.69629087270441 78.960 > 9 105 Se 0.38973848756373 0.58333333333333 0.69629087270441 78.960 > 9 106 Se 0.88973848756373 0.58333333333333 0.69629087270441 78.960 > 9 107 Se 0.38973848756373 0.91666666666667 0.69629087270441 78.960 > 9 108 Se 0.88973848756373 0.91666666666667 0.69629087270441 78.960 > 9 109 Se 0.11026151243627 0.08333333333333 0.30370912729559 78.960 > 10 110 Se 0.61026151243627 0.08333333333333 0.30370912729559 78.960 > 10 111 Se 0.11026151243627 0.41666666666667 0.30370912729559 78.960 > 10 112 Se 0.61026151243627 0.41666666666667 0.30370912729559 78.960 > 10 113 Se 0.11026151243627 0.75000000000000 0.30370912729559 78.960 > 10 114 Se 0.61026151243627 0.75000000000000 0.30370912729559 78.960 > 10 115 Se 0.11026151243627 0.08333333333333 0.80370912729559 78.960 > 10 116 Se 0.61026151243627 0.08333333333333 0.80370912729559 78.960 > 10 117 Se 0.11026151243627 0.41666666666667 0.80370912729559 78.960 > 10 118 Se 0.61026151243627 0.41666666666667 0.80370912729559 78.960 > 10 119 Se 0.11026151243627 0.75000000000000 0.80370912729559 78.960 > 10 120 Se 0.61026151243627 0.75000000000000 0.80370912729559 78.960 > 10 121 Se 0.13973848756373 0.25000000000000 0.05370912729559 78.960 > 11 122 Se 0.63973848756373 0.25000000000000 0.05370912729559 78.960 > 11 123 Se 0.13973848756373 0.58333333333333 0.05370912729559 78.960 > 11 124 Se 0.63973848756373 0.58333333333333 0.05370912729559 78.960 > 11 125 Se 0.13973848756373 0.91666666666667 0.05370912729559 78.960 > 11 126 Se 0.63973848756373 0.91666666666667 0.05370912729559 78.960 > 11 127 Se 0.13973848756373 0.25000000000000 0.55370912729559 78.960 > 11 128 Se 0.63973848756373 0.25000000000000 0.55370912729559 78.960 > 11 129 Se 0.13973848756373 0.58333333333333 0.55370912729559 78.960 > 11 130 Se 0.63973848756373 0.58333333333333 0.55370912729559 78.960 > 11 131 Se 0.13973848756373 0.91666666666667 0.55370912729559 78.960 > 11 132 Se 0.63973848756373 0.91666666666667 0.55370912729559 78.960 > 11 133 Se 0.36026151243627 0.08333333333333 0.44629087270441 78.960 > 12 134 Se 0.86026151243627 0.08333333333333 0.44629087270441 78.960 > 12 135 Se 0.36026151243627 0.41666666666667 0.44629087270441 78.960 > 12 136 Se 0.86026151243627 0.41666666666667 0.44629087270441 78.960 > 12 137 Se 0.36026151243627 0.75000000000000 0.44629087270441 78.960 > 12 138 Se 0.86026151243627 0.75000000000000 0.44629087270441 78.960 > 12 139 Se 0.36026151243627 0.08333333333333 0.94629087270441 78.960 > 12 140 Se 0.86026151243627 0.08333333333333 0.94629087270441 78.960 > 12 141 Se 0.36026151243627 0.41666666666667 0.94629087270441 78.960 > 12 142 Se 0.86026151243627 0.41666666666667 0.94629087270441 78.960 > 12 143 Se 0.36026151243627 0.75000000000000 0.94629087270441 78.960 > 12 144 Se 0.86026151243627 0.75000000000000 0.94629087270441 78.960 > 12 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.2934067 0.0000000 0.0000000 0.0000000 4.2877772 0.0000000 0.0000000 0.0000000 4.2993275 -------------------------- Born effective charges -------------------------- 1 Na 0.9468905 0.0000000 -0.0594404 0.0000000 0.9929515 0.0000000 -0.0275098 0.0000000 1.0149842 2 Na 0.9468905 0.0000000 -0.0594404 0.0000000 0.9929515 0.0000000 -0.0275098 0.0000000 1.0149842 3 Na 0.9468905 0.0000000 0.0594404 0.0000000 0.9929515 0.0000000 0.0275098 0.0000000 1.0149842 4 Na 0.9468905 0.0000000 0.0594404 0.0000000 0.9929515 0.0000000 0.0275098 0.0000000 1.0149842 5 K 1.1123805 0.0000000 -0.0037695 0.0000000 1.1073970 0.0000000 0.0325644 0.0000000 1.0712978 6 K 1.1123805 0.0000000 0.0037695 0.0000000 1.1073970 0.0000000 -0.0325644 0.0000000 1.0712978 7 K 1.1123805 0.0000000 -0.0037695 0.0000000 1.1073970 0.0000000 0.0325644 0.0000000 1.0712978 8 K 1.1123805 0.0000000 0.0037695 0.0000000 1.1073970 0.0000000 -0.0325644 0.0000000 1.0712978 9 Se -2.0592710 0.0000000 -0.0514988 0.0000000 -2.1003485 0.0000000 -0.1053566 0.0000000 -2.0862820 10 Se -2.0592710 0.0000000 -0.0514988 0.0000000 -2.1003485 0.0000000 -0.1053566 0.0000000 -2.0862820 11 Se -2.0592710 0.0000000 0.0514988 0.0000000 -2.1003485 0.0000000 0.1053566 0.0000000 -2.0862820 12 Se -2.0592710 0.0000000 0.0514988 0.0000000 -2.1003485 0.0000000 0.1053566 0.0000000 -2.0862820 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 432/432 Permutation basis: 8352/8352 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1080 Number of blocks in projector: 1080 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 288 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 168 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 168 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 168 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 144 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 144 Use standard eigh solver. Tree of FC basis block matrices: - (1080, 1065), data: False |-- (144, 144), data: True |-- (144, 144), data: True |-- (168, 165), data: True |-- (168, 165), data: True |-- (168, 165), data: True |-- (288, 282), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 100 / 240 - Time: 1.551 Solver_block: 200 / 240 - Time: 1.544 Solver_block: 240 / 240 - Time: 0.690 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 3.812 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 432/432 Permutation basis: 8352/8352 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1080 Number of blocks in projector: 1080 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 288 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 168 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 168 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 168 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 144 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 144 Use standard eigh solver. Tree of FC basis block matrices: - (1080, 1065), data: False |-- (144, 144), data: True |-- (144, 144), data: True |-- (168, 165), data: True |-- (168, 165), data: True |-- (168, 165), data: True |-- (288, 282), data: True Max drift after symmetrization by symfc projector: 0.00000000 (zz) 0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 07:26:21]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 07:26:21]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 8.030552099999998 0.000000000000000 0.000000000000000 b 0.000000000000000 4.782311449999999 0.000000000000000 c 0.000000000000000 0.000000000000000 8.674783480000000 Atomic positions (fractional): 1 Na 0.14587910479540 0.75000000000000 0.42625016887240 22.990 2 Na 0.85412089520460 0.25000000000000 0.57374983112760 22.990 3 Na 0.35412089520460 0.25000000000000 0.92625016887240 22.990 4 Na 0.64587910479540 0.75000000000000 0.07374983112760 22.990 5 K 0.51431399372860 0.75000000000000 0.68366002741686 39.098 6 K 0.01431399372860 0.75000000000000 0.81633997258314 39.098 7 K 0.48568600627140 0.25000000000000 0.31633997258314 39.098 8 K 0.98568600627140 0.25000000000000 0.18366002741686 39.098 9 Se 0.77947697512746 0.75000000000000 0.39258174540883 78.960 10 Se 0.22052302487254 0.25000000000000 0.60741825459117 78.960 11 Se 0.27947697512746 0.75000000000000 0.10741825459117 78.960 12 Se 0.72052302487254 0.25000000000000 0.89258174540883 78.960 -------------------------------- supercell --------------------------------- Lattice vectors: a 16.061104199999996 0.000000000000000 0.000000000000000 b 0.000000000000000 14.346934349999998 0.000000000000000 c 0.000000000000000 0.000000000000000 17.349566960000001 Atomic positions (fractional): 1 Na 0.07293955239770 0.25000000000000 0.21312508443620 22.990 > 1 2 Na 0.57293955239770 0.25000000000000 0.21312508443620 22.990 > 1 3 Na 0.07293955239770 0.58333333333333 0.21312508443620 22.990 > 1 4 Na 0.57293955239770 0.58333333333333 0.21312508443620 22.990 > 1 5 Na 0.07293955239770 0.91666666666667 0.21312508443620 22.990 > 1 6 Na 0.57293955239770 0.91666666666667 0.21312508443620 22.990 > 1 7 Na 0.07293955239770 0.25000000000000 0.71312508443620 22.990 > 1 8 Na 0.57293955239770 0.25000000000000 0.71312508443620 22.990 > 1 9 Na 0.07293955239770 0.58333333333333 0.71312508443620 22.990 > 1 10 Na 0.57293955239770 0.58333333333333 0.71312508443620 22.990 > 1 11 Na 0.07293955239770 0.91666666666667 0.71312508443620 22.990 > 1 12 Na 0.57293955239770 0.91666666666667 0.71312508443620 22.990 > 1 13 Na 0.42706044760230 0.08333333333333 0.28687491556380 22.990 > 13 14 Na 0.92706044760230 0.08333333333333 0.28687491556380 22.990 > 13 15 Na 0.42706044760230 0.41666666666667 0.28687491556380 22.990 > 13 16 Na 0.92706044760230 0.41666666666667 0.28687491556380 22.990 > 13 17 Na 0.42706044760230 0.75000000000000 0.28687491556380 22.990 > 13 18 Na 0.92706044760230 0.75000000000000 0.28687491556380 22.990 > 13 19 Na 0.42706044760230 0.08333333333333 0.78687491556380 22.990 > 13 20 Na 0.92706044760230 0.08333333333333 0.78687491556380 22.990 > 13 21 Na 0.42706044760230 0.41666666666667 0.78687491556380 22.990 > 13 22 Na 0.92706044760230 0.41666666666667 0.78687491556380 22.990 > 13 23 Na 0.42706044760230 0.75000000000000 0.78687491556380 22.990 > 13 24 Na 0.92706044760230 0.75000000000000 0.78687491556380 22.990 > 13 25 Na 0.17706044760230 0.08333333333333 0.46312508443620 22.990 > 25 26 Na 0.67706044760230 0.08333333333333 0.46312508443620 22.990 > 25 27 Na 0.17706044760230 0.41666666666667 0.46312508443620 22.990 > 25 28 Na 0.67706044760230 0.41666666666667 0.46312508443620 22.990 > 25 29 Na 0.17706044760230 0.75000000000000 0.46312508443620 22.990 > 25 30 Na 0.67706044760230 0.75000000000000 0.46312508443620 22.990 > 25 31 Na 0.17706044760230 0.08333333333333 0.96312508443620 22.990 > 25 32 Na 0.67706044760230 0.08333333333333 0.96312508443620 22.990 > 25 33 Na 0.17706044760230 0.41666666666667 0.96312508443620 22.990 > 25 34 Na 0.67706044760230 0.41666666666667 0.96312508443620 22.990 > 25 35 Na 0.17706044760230 0.75000000000000 0.96312508443620 22.990 > 25 36 Na 0.67706044760230 0.75000000000000 0.96312508443620 22.990 > 25 37 Na 0.32293955239770 0.25000000000000 0.03687491556380 22.990 > 37 38 Na 0.82293955239770 0.25000000000000 0.03687491556380 22.990 > 37 39 Na 0.32293955239770 0.58333333333333 0.03687491556380 22.990 > 37 40 Na 0.82293955239770 0.58333333333333 0.03687491556380 22.990 > 37 41 Na 0.32293955239770 0.91666666666667 0.03687491556380 22.990 > 37 42 Na 0.82293955239770 0.91666666666667 0.03687491556380 22.990 > 37 43 Na 0.32293955239770 0.25000000000000 0.53687491556380 22.990 > 37 44 Na 0.82293955239770 0.25000000000000 0.53687491556380 22.990 > 37 45 Na 0.32293955239770 0.58333333333333 0.53687491556380 22.990 > 37 46 Na 0.82293955239770 0.58333333333333 0.53687491556380 22.990 > 37 47 Na 0.32293955239770 0.91666666666667 0.53687491556380 22.990 > 37 48 Na 0.82293955239770 0.91666666666667 0.53687491556380 22.990 > 37 49 K 0.25715699686430 0.25000000000000 0.34183001370843 39.098 > 49 50 K 0.75715699686430 0.25000000000000 0.34183001370843 39.098 > 49 51 K 0.25715699686430 0.58333333333333 0.34183001370843 39.098 > 49 52 K 0.75715699686430 0.58333333333333 0.34183001370843 39.098 > 49 53 K 0.25715699686430 0.91666666666667 0.34183001370843 39.098 > 49 54 K 0.75715699686430 0.91666666666667 0.34183001370843 39.098 > 49 55 K 0.25715699686430 0.25000000000000 0.84183001370843 39.098 > 49 56 K 0.75715699686430 0.25000000000000 0.84183001370843 39.098 > 49 57 K 0.25715699686430 0.58333333333333 0.84183001370843 39.098 > 49 58 K 0.75715699686430 0.58333333333333 0.84183001370843 39.098 > 49 59 K 0.25715699686430 0.91666666666667 0.84183001370843 39.098 > 49 60 K 0.75715699686430 0.91666666666667 0.84183001370843 39.098 > 49 61 K 0.00715699686430 0.25000000000000 0.40816998629157 39.098 > 61 62 K 0.50715699686430 0.25000000000000 0.40816998629157 39.098 > 61 63 K 0.00715699686430 0.58333333333333 0.40816998629157 39.098 > 61 64 K 0.50715699686430 0.58333333333333 0.40816998629157 39.098 > 61 65 K 0.00715699686430 0.91666666666667 0.40816998629157 39.098 > 61 66 K 0.50715699686430 0.91666666666667 0.40816998629157 39.098 > 61 67 K 0.00715699686430 0.25000000000000 0.90816998629157 39.098 > 61 68 K 0.50715699686430 0.25000000000000 0.90816998629157 39.098 > 61 69 K 0.00715699686430 0.58333333333333 0.90816998629157 39.098 > 61 70 K 0.50715699686430 0.58333333333333 0.90816998629157 39.098 > 61 71 K 0.00715699686430 0.91666666666667 0.90816998629157 39.098 > 61 72 K 0.50715699686430 0.91666666666667 0.90816998629157 39.098 > 61 73 K 0.24284300313570 0.08333333333333 0.15816998629157 39.098 > 73 74 K 0.74284300313570 0.08333333333333 0.15816998629157 39.098 > 73 75 K 0.24284300313570 0.41666666666667 0.15816998629157 39.098 > 73 76 K 0.74284300313570 0.41666666666667 0.15816998629157 39.098 > 73 77 K 0.24284300313570 0.75000000000000 0.15816998629157 39.098 > 73 78 K 0.74284300313570 0.75000000000000 0.15816998629157 39.098 > 73 79 K 0.24284300313570 0.08333333333333 0.65816998629157 39.098 > 73 80 K 0.74284300313570 0.08333333333333 0.65816998629157 39.098 > 73 81 K 0.24284300313570 0.41666666666667 0.65816998629157 39.098 > 73 82 K 0.74284300313570 0.41666666666667 0.65816998629157 39.098 > 73 83 K 0.24284300313570 0.75000000000000 0.65816998629157 39.098 > 73 84 K 0.74284300313570 0.75000000000000 0.65816998629157 39.098 > 73 85 K 0.49284300313570 0.08333333333333 0.09183001370843 39.098 > 85 86 K 0.99284300313570 0.08333333333333 0.09183001370843 39.098 > 85 87 K 0.49284300313570 0.41666666666667 0.09183001370843 39.098 > 85 88 K 0.99284300313570 0.41666666666667 0.09183001370843 39.098 > 85 89 K 0.49284300313570 0.75000000000000 0.09183001370843 39.098 > 85 90 K 0.99284300313570 0.75000000000000 0.09183001370843 39.098 > 85 91 K 0.49284300313570 0.08333333333333 0.59183001370843 39.098 > 85 92 K 0.99284300313570 0.08333333333333 0.59183001370843 39.098 > 85 93 K 0.49284300313570 0.41666666666667 0.59183001370843 39.098 > 85 94 K 0.99284300313570 0.41666666666667 0.59183001370843 39.098 > 85 95 K 0.49284300313570 0.75000000000000 0.59183001370843 39.098 > 85 96 K 0.99284300313570 0.75000000000000 0.59183001370843 39.098 > 85 97 Se 0.38973848756373 0.25000000000000 0.19629087270441 78.960 > 97 98 Se 0.88973848756373 0.25000000000000 0.19629087270441 78.960 > 97 99 Se 0.38973848756373 0.58333333333333 0.19629087270441 78.960 > 97 100 Se 0.88973848756373 0.58333333333333 0.19629087270441 78.960 > 97 101 Se 0.38973848756373 0.91666666666667 0.19629087270441 78.960 > 97 102 Se 0.88973848756373 0.91666666666667 0.19629087270441 78.960 > 97 103 Se 0.38973848756373 0.25000000000000 0.69629087270441 78.960 > 97 104 Se 0.88973848756373 0.25000000000000 0.69629087270441 78.960 > 97 105 Se 0.38973848756373 0.58333333333333 0.69629087270441 78.960 > 97 106 Se 0.88973848756373 0.58333333333333 0.69629087270441 78.960 > 97 107 Se 0.38973848756373 0.91666666666667 0.69629087270441 78.960 > 97 108 Se 0.88973848756373 0.91666666666667 0.69629087270441 78.960 > 97 109 Se 0.11026151243627 0.08333333333333 0.30370912729559 78.960 > 109 110 Se 0.61026151243627 0.08333333333333 0.30370912729559 78.960 > 109 111 Se 0.11026151243627 0.41666666666667 0.30370912729559 78.960 > 109 112 Se 0.61026151243627 0.41666666666667 0.30370912729559 78.960 > 109 113 Se 0.11026151243627 0.75000000000000 0.30370912729559 78.960 > 109 114 Se 0.61026151243627 0.75000000000000 0.30370912729559 78.960 > 109 115 Se 0.11026151243627 0.08333333333333 0.80370912729559 78.960 > 109 116 Se 0.61026151243627 0.08333333333333 0.80370912729559 78.960 > 109 117 Se 0.11026151243627 0.41666666666667 0.80370912729559 78.960 > 109 118 Se 0.61026151243627 0.41666666666667 0.80370912729559 78.960 > 109 119 Se 0.11026151243627 0.75000000000000 0.80370912729559 78.960 > 109 120 Se 0.61026151243627 0.75000000000000 0.80370912729559 78.960 > 109 121 Se 0.13973848756373 0.25000000000000 0.05370912729559 78.960 > 121 122 Se 0.63973848756373 0.25000000000000 0.05370912729559 78.960 > 121 123 Se 0.13973848756373 0.58333333333333 0.05370912729559 78.960 > 121 124 Se 0.63973848756373 0.58333333333333 0.05370912729559 78.960 > 121 125 Se 0.13973848756373 0.91666666666667 0.05370912729559 78.960 > 121 126 Se 0.63973848756373 0.91666666666667 0.05370912729559 78.960 > 121 127 Se 0.13973848756373 0.25000000000000 0.55370912729559 78.960 > 121 128 Se 0.63973848756373 0.25000000000000 0.55370912729559 78.960 > 121 129 Se 0.13973848756373 0.58333333333333 0.55370912729559 78.960 > 121 130 Se 0.63973848756373 0.58333333333333 0.55370912729559 78.960 > 121 131 Se 0.13973848756373 0.91666666666667 0.55370912729559 78.960 > 121 132 Se 0.63973848756373 0.91666666666667 0.55370912729559 78.960 > 121 133 Se 0.36026151243627 0.08333333333333 0.44629087270441 78.960 > 133 134 Se 0.86026151243627 0.08333333333333 0.44629087270441 78.960 > 133 135 Se 0.36026151243627 0.41666666666667 0.44629087270441 78.960 > 133 136 Se 0.86026151243627 0.41666666666667 0.44629087270441 78.960 > 133 137 Se 0.36026151243627 0.75000000000000 0.44629087270441 78.960 > 133 138 Se 0.86026151243627 0.75000000000000 0.44629087270441 78.960 > 133 139 Se 0.36026151243627 0.08333333333333 0.94629087270441 78.960 > 133 140 Se 0.86026151243627 0.08333333333333 0.94629087270441 78.960 > 133 141 Se 0.36026151243627 0.41666666666667 0.94629087270441 78.960 > 133 142 Se 0.86026151243627 0.41666666666667 0.94629087270441 78.960 > 133 143 Se 0.36026151243627 0.75000000000000 0.94629087270441 78.960 > 133 144 Se 0.86026151243627 0.75000000000000 0.94629087270441 78.960 > 133 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.2934067 0.0000000 0.0000000 0.0000000 4.2877772 0.0000000 0.0000000 0.0000000 4.2993275 -------------------------- Born effective charges -------------------------- 1 Na 0.9468905 0.0000000 -0.0594404 0.0000000 0.9929515 0.0000000 -0.0275098 0.0000000 1.0149842 2 Na 0.9468905 0.0000000 -0.0594404 0.0000000 0.9929515 0.0000000 -0.0275098 0.0000000 1.0149842 3 Na 0.9468905 0.0000000 0.0594404 0.0000000 0.9929515 0.0000000 0.0275098 0.0000000 1.0149842 4 Na 0.9468905 0.0000000 0.0594404 0.0000000 0.9929515 0.0000000 0.0275098 0.0000000 1.0149842 5 K 1.1123805 0.0000000 -0.0037695 0.0000000 1.1073970 0.0000000 0.0325644 0.0000000 1.0712978 6 K 1.1123805 0.0000000 0.0037695 0.0000000 1.1073970 0.0000000 -0.0325644 0.0000000 1.0712978 7 K 1.1123805 0.0000000 -0.0037695 0.0000000 1.1073970 0.0000000 0.0325644 0.0000000 1.0712978 8 K 1.1123805 0.0000000 0.0037695 0.0000000 1.1073970 0.0000000 -0.0325644 0.0000000 1.0712978 9 Se -2.0592710 0.0000000 -0.0514988 0.0000000 -2.1003485 0.0000000 -0.1053566 0.0000000 -2.0862820 10 Se -2.0592710 0.0000000 -0.0514988 0.0000000 -2.1003485 0.0000000 -0.1053566 0.0000000 -2.0862820 11 Se -2.0592710 0.0000000 0.0514988 0.0000000 -2.1003485 0.0000000 0.1053566 0.0000000 -2.0862820 12 Se -2.0592710 0.0000000 0.0514988 0.0000000 -2.1003485 0.0000000 0.1053566 0.0000000 -2.0862820 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (yxy) -0.00000000 (yxy) -0.00000000 (yyx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (xz) -0.00000000 (xz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 07:26:37]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 07:26:38]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 8.030552099999998 0.000000000000000 0.000000000000000 b 0.000000000000000 4.782311449999999 0.000000000000000 c 0.000000000000000 0.000000000000000 8.674783480000000 Atomic positions (fractional): 1 Na 0.14587910479540 0.75000000000000 0.42625016887240 22.990 2 Na 0.85412089520460 0.25000000000000 0.57374983112760 22.990 3 Na 0.35412089520460 0.25000000000000 0.92625016887240 22.990 4 Na 0.64587910479540 0.75000000000000 0.07374983112760 22.990 5 K 0.51431399372860 0.75000000000000 0.68366002741686 39.098 6 K 0.01431399372860 0.75000000000000 0.81633997258314 39.098 7 K 0.48568600627140 0.25000000000000 0.31633997258314 39.098 8 K 0.98568600627140 0.25000000000000 0.18366002741686 39.098 9 Se 0.77947697512746 0.75000000000000 0.39258174540883 78.960 10 Se 0.22052302487254 0.25000000000000 0.60741825459117 78.960 11 Se 0.27947697512746 0.75000000000000 0.10741825459117 78.960 12 Se 0.72052302487254 0.25000000000000 0.89258174540883 78.960 -------------------------------- supercell --------------------------------- Lattice vectors: a 16.061104199999996 0.000000000000000 0.000000000000000 b 0.000000000000000 14.346934349999998 0.000000000000000 c 0.000000000000000 0.000000000000000 17.349566960000001 Atomic positions (fractional): 1 Na 0.07293955239770 0.25000000000000 0.21312508443620 22.990 > 1 2 Na 0.57293955239770 0.25000000000000 0.21312508443620 22.990 > 1 3 Na 0.07293955239770 0.58333333333333 0.21312508443620 22.990 > 1 4 Na 0.57293955239770 0.58333333333333 0.21312508443620 22.990 > 1 5 Na 0.07293955239770 0.91666666666667 0.21312508443620 22.990 > 1 6 Na 0.57293955239770 0.91666666666667 0.21312508443620 22.990 > 1 7 Na 0.07293955239770 0.25000000000000 0.71312508443620 22.990 > 1 8 Na 0.57293955239770 0.25000000000000 0.71312508443620 22.990 > 1 9 Na 0.07293955239770 0.58333333333333 0.71312508443620 22.990 > 1 10 Na 0.57293955239770 0.58333333333333 0.71312508443620 22.990 > 1 11 Na 0.07293955239770 0.91666666666667 0.71312508443620 22.990 > 1 12 Na 0.57293955239770 0.91666666666667 0.71312508443620 22.990 > 1 13 Na 0.42706044760230 0.08333333333333 0.28687491556380 22.990 > 13 14 Na 0.92706044760230 0.08333333333333 0.28687491556380 22.990 > 13 15 Na 0.42706044760230 0.41666666666667 0.28687491556380 22.990 > 13 16 Na 0.92706044760230 0.41666666666667 0.28687491556380 22.990 > 13 17 Na 0.42706044760230 0.75000000000000 0.28687491556380 22.990 > 13 18 Na 0.92706044760230 0.75000000000000 0.28687491556380 22.990 > 13 19 Na 0.42706044760230 0.08333333333333 0.78687491556380 22.990 > 13 20 Na 0.92706044760230 0.08333333333333 0.78687491556380 22.990 > 13 21 Na 0.42706044760230 0.41666666666667 0.78687491556380 22.990 > 13 22 Na 0.92706044760230 0.41666666666667 0.78687491556380 22.990 > 13 23 Na 0.42706044760230 0.75000000000000 0.78687491556380 22.990 > 13 24 Na 0.92706044760230 0.75000000000000 0.78687491556380 22.990 > 13 25 Na 0.17706044760230 0.08333333333333 0.46312508443620 22.990 > 25 26 Na 0.67706044760230 0.08333333333333 0.46312508443620 22.990 > 25 27 Na 0.17706044760230 0.41666666666667 0.46312508443620 22.990 > 25 28 Na 0.67706044760230 0.41666666666667 0.46312508443620 22.990 > 25 29 Na 0.17706044760230 0.75000000000000 0.46312508443620 22.990 > 25 30 Na 0.67706044760230 0.75000000000000 0.46312508443620 22.990 > 25 31 Na 0.17706044760230 0.08333333333333 0.96312508443620 22.990 > 25 32 Na 0.67706044760230 0.08333333333333 0.96312508443620 22.990 > 25 33 Na 0.17706044760230 0.41666666666667 0.96312508443620 22.990 > 25 34 Na 0.67706044760230 0.41666666666667 0.96312508443620 22.990 > 25 35 Na 0.17706044760230 0.75000000000000 0.96312508443620 22.990 > 25 36 Na 0.67706044760230 0.75000000000000 0.96312508443620 22.990 > 25 37 Na 0.32293955239770 0.25000000000000 0.03687491556380 22.990 > 37 38 Na 0.82293955239770 0.25000000000000 0.03687491556380 22.990 > 37 39 Na 0.32293955239770 0.58333333333333 0.03687491556380 22.990 > 37 40 Na 0.82293955239770 0.58333333333333 0.03687491556380 22.990 > 37 41 Na 0.32293955239770 0.91666666666667 0.03687491556380 22.990 > 37 42 Na 0.82293955239770 0.91666666666667 0.03687491556380 22.990 > 37 43 Na 0.32293955239770 0.25000000000000 0.53687491556380 22.990 > 37 44 Na 0.82293955239770 0.25000000000000 0.53687491556380 22.990 > 37 45 Na 0.32293955239770 0.58333333333333 0.53687491556380 22.990 > 37 46 Na 0.82293955239770 0.58333333333333 0.53687491556380 22.990 > 37 47 Na 0.32293955239770 0.91666666666667 0.53687491556380 22.990 > 37 48 Na 0.82293955239770 0.91666666666667 0.53687491556380 22.990 > 37 49 K 0.25715699686430 0.25000000000000 0.34183001370843 39.098 > 49 50 K 0.75715699686430 0.25000000000000 0.34183001370843 39.098 > 49 51 K 0.25715699686430 0.58333333333333 0.34183001370843 39.098 > 49 52 K 0.75715699686430 0.58333333333333 0.34183001370843 39.098 > 49 53 K 0.25715699686430 0.91666666666667 0.34183001370843 39.098 > 49 54 K 0.75715699686430 0.91666666666667 0.34183001370843 39.098 > 49 55 K 0.25715699686430 0.25000000000000 0.84183001370843 39.098 > 49 56 K 0.75715699686430 0.25000000000000 0.84183001370843 39.098 > 49 57 K 0.25715699686430 0.58333333333333 0.84183001370843 39.098 > 49 58 K 0.75715699686430 0.58333333333333 0.84183001370843 39.098 > 49 59 K 0.25715699686430 0.91666666666667 0.84183001370843 39.098 > 49 60 K 0.75715699686430 0.91666666666667 0.84183001370843 39.098 > 49 61 K 0.00715699686430 0.25000000000000 0.40816998629157 39.098 > 61 62 K 0.50715699686430 0.25000000000000 0.40816998629157 39.098 > 61 63 K 0.00715699686430 0.58333333333333 0.40816998629157 39.098 > 61 64 K 0.50715699686430 0.58333333333333 0.40816998629157 39.098 > 61 65 K 0.00715699686430 0.91666666666667 0.40816998629157 39.098 > 61 66 K 0.50715699686430 0.91666666666667 0.40816998629157 39.098 > 61 67 K 0.00715699686430 0.25000000000000 0.90816998629157 39.098 > 61 68 K 0.50715699686430 0.25000000000000 0.90816998629157 39.098 > 61 69 K 0.00715699686430 0.58333333333333 0.90816998629157 39.098 > 61 70 K 0.50715699686430 0.58333333333333 0.90816998629157 39.098 > 61 71 K 0.00715699686430 0.91666666666667 0.90816998629157 39.098 > 61 72 K 0.50715699686430 0.91666666666667 0.90816998629157 39.098 > 61 73 K 0.24284300313570 0.08333333333333 0.15816998629157 39.098 > 73 74 K 0.74284300313570 0.08333333333333 0.15816998629157 39.098 > 73 75 K 0.24284300313570 0.41666666666667 0.15816998629157 39.098 > 73 76 K 0.74284300313570 0.41666666666667 0.15816998629157 39.098 > 73 77 K 0.24284300313570 0.75000000000000 0.15816998629157 39.098 > 73 78 K 0.74284300313570 0.75000000000000 0.15816998629157 39.098 > 73 79 K 0.24284300313570 0.08333333333333 0.65816998629157 39.098 > 73 80 K 0.74284300313570 0.08333333333333 0.65816998629157 39.098 > 73 81 K 0.24284300313570 0.41666666666667 0.65816998629157 39.098 > 73 82 K 0.74284300313570 0.41666666666667 0.65816998629157 39.098 > 73 83 K 0.24284300313570 0.75000000000000 0.65816998629157 39.098 > 73 84 K 0.74284300313570 0.75000000000000 0.65816998629157 39.098 > 73 85 K 0.49284300313570 0.08333333333333 0.09183001370843 39.098 > 85 86 K 0.99284300313570 0.08333333333333 0.09183001370843 39.098 > 85 87 K 0.49284300313570 0.41666666666667 0.09183001370843 39.098 > 85 88 K 0.99284300313570 0.41666666666667 0.09183001370843 39.098 > 85 89 K 0.49284300313570 0.75000000000000 0.09183001370843 39.098 > 85 90 K 0.99284300313570 0.75000000000000 0.09183001370843 39.098 > 85 91 K 0.49284300313570 0.08333333333333 0.59183001370843 39.098 > 85 92 K 0.99284300313570 0.08333333333333 0.59183001370843 39.098 > 85 93 K 0.49284300313570 0.41666666666667 0.59183001370843 39.098 > 85 94 K 0.99284300313570 0.41666666666667 0.59183001370843 39.098 > 85 95 K 0.49284300313570 0.75000000000000 0.59183001370843 39.098 > 85 96 K 0.99284300313570 0.75000000000000 0.59183001370843 39.098 > 85 97 Se 0.38973848756373 0.25000000000000 0.19629087270441 78.960 > 97 98 Se 0.88973848756373 0.25000000000000 0.19629087270441 78.960 > 97 99 Se 0.38973848756373 0.58333333333333 0.19629087270441 78.960 > 97 100 Se 0.88973848756373 0.58333333333333 0.19629087270441 78.960 > 97 101 Se 0.38973848756373 0.91666666666667 0.19629087270441 78.960 > 97 102 Se 0.88973848756373 0.91666666666667 0.19629087270441 78.960 > 97 103 Se 0.38973848756373 0.25000000000000 0.69629087270441 78.960 > 97 104 Se 0.88973848756373 0.25000000000000 0.69629087270441 78.960 > 97 105 Se 0.38973848756373 0.58333333333333 0.69629087270441 78.960 > 97 106 Se 0.88973848756373 0.58333333333333 0.69629087270441 78.960 > 97 107 Se 0.38973848756373 0.91666666666667 0.69629087270441 78.960 > 97 108 Se 0.88973848756373 0.91666666666667 0.69629087270441 78.960 > 97 109 Se 0.11026151243627 0.08333333333333 0.30370912729559 78.960 > 109 110 Se 0.61026151243627 0.08333333333333 0.30370912729559 78.960 > 109 111 Se 0.11026151243627 0.41666666666667 0.30370912729559 78.960 > 109 112 Se 0.61026151243627 0.41666666666667 0.30370912729559 78.960 > 109 113 Se 0.11026151243627 0.75000000000000 0.30370912729559 78.960 > 109 114 Se 0.61026151243627 0.75000000000000 0.30370912729559 78.960 > 109 115 Se 0.11026151243627 0.08333333333333 0.80370912729559 78.960 > 109 116 Se 0.61026151243627 0.08333333333333 0.80370912729559 78.960 > 109 117 Se 0.11026151243627 0.41666666666667 0.80370912729559 78.960 > 109 118 Se 0.61026151243627 0.41666666666667 0.80370912729559 78.960 > 109 119 Se 0.11026151243627 0.75000000000000 0.80370912729559 78.960 > 109 120 Se 0.61026151243627 0.75000000000000 0.80370912729559 78.960 > 109 121 Se 0.13973848756373 0.25000000000000 0.05370912729559 78.960 > 121 122 Se 0.63973848756373 0.25000000000000 0.05370912729559 78.960 > 121 123 Se 0.13973848756373 0.58333333333333 0.05370912729559 78.960 > 121 124 Se 0.63973848756373 0.58333333333333 0.05370912729559 78.960 > 121 125 Se 0.13973848756373 0.91666666666667 0.05370912729559 78.960 > 121 126 Se 0.63973848756373 0.91666666666667 0.05370912729559 78.960 > 121 127 Se 0.13973848756373 0.25000000000000 0.55370912729559 78.960 > 121 128 Se 0.63973848756373 0.25000000000000 0.55370912729559 78.960 > 121 129 Se 0.13973848756373 0.58333333333333 0.55370912729559 78.960 > 121 130 Se 0.63973848756373 0.58333333333333 0.55370912729559 78.960 > 121 131 Se 0.13973848756373 0.91666666666667 0.55370912729559 78.960 > 121 132 Se 0.63973848756373 0.91666666666667 0.55370912729559 78.960 > 121 133 Se 0.36026151243627 0.08333333333333 0.44629087270441 78.960 > 133 134 Se 0.86026151243627 0.08333333333333 0.44629087270441 78.960 > 133 135 Se 0.36026151243627 0.41666666666667 0.44629087270441 78.960 > 133 136 Se 0.86026151243627 0.41666666666667 0.44629087270441 78.960 > 133 137 Se 0.36026151243627 0.75000000000000 0.44629087270441 78.960 > 133 138 Se 0.86026151243627 0.75000000000000 0.44629087270441 78.960 > 133 139 Se 0.36026151243627 0.08333333333333 0.94629087270441 78.960 > 133 140 Se 0.86026151243627 0.08333333333333 0.94629087270441 78.960 > 133 141 Se 0.36026151243627 0.41666666666667 0.94629087270441 78.960 > 133 142 Se 0.86026151243627 0.41666666666667 0.94629087270441 78.960 > 133 143 Se 0.36026151243627 0.75000000000000 0.94629087270441 78.960 > 133 144 Se 0.86026151243627 0.75000000000000 0.94629087270441 78.960 > 133 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.2934067 0.0000000 0.0000000 0.0000000 4.2877772 0.0000000 0.0000000 0.0000000 4.2993275 -------------------------- Born effective charges -------------------------- 1 Na 0.9468905 0.0000000 -0.0594404 0.0000000 0.9929515 0.0000000 -0.0275098 0.0000000 1.0149842 2 Na 0.9468905 0.0000000 -0.0594404 0.0000000 0.9929515 0.0000000 -0.0275098 0.0000000 1.0149842 3 Na 0.9468905 0.0000000 0.0594404 0.0000000 0.9929515 0.0000000 0.0275098 0.0000000 1.0149842 4 Na 0.9468905 0.0000000 0.0594404 0.0000000 0.9929515 0.0000000 0.0275098 0.0000000 1.0149842 5 K 1.1123805 0.0000000 -0.0037695 0.0000000 1.1073970 0.0000000 0.0325644 0.0000000 1.0712978 6 K 1.1123805 0.0000000 0.0037695 0.0000000 1.1073970 0.0000000 -0.0325644 0.0000000 1.0712978 7 K 1.1123805 0.0000000 -0.0037695 0.0000000 1.1073970 0.0000000 0.0325644 0.0000000 1.0712978 8 K 1.1123805 0.0000000 0.0037695 0.0000000 1.1073970 0.0000000 -0.0325644 0.0000000 1.0712978 9 Se -2.0592710 0.0000000 -0.0514988 0.0000000 -2.1003485 0.0000000 -0.1053566 0.0000000 -2.0862820 10 Se -2.0592710 0.0000000 -0.0514988 0.0000000 -2.1003485 0.0000000 -0.1053566 0.0000000 -2.0862820 11 Se -2.0592710 0.0000000 0.0514988 0.0000000 -2.1003485 0.0000000 0.1053566 0.0000000 -2.0862820 12 Se -2.0592710 0.0000000 0.0514988 0.0000000 -2.1003485 0.0000000 0.1053566 0.0000000 -2.0862820 ---------------------------------------------------------------------------- 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 (zz) 0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 6 10 6 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.60, Number of G-points: 299, Lambda: 0.13 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/96) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.821 ( 0.000 0.000 0.000) 0.000 2.176 ( 0.000 0.000 0.000) 0.000 2.365 ( 0.000 0.000 0.000) 0.000 2.409 ( 0.000 0.000 0.000) 0.000 2.484 ( 0.000 0.000 0.000) 0.000 2.580 ( 0.000 0.000 0.000) 0.000 2.598 ( 0.000 0.000 0.000) 0.000 2.799 ( 0.000 0.000 0.000) 0.000 2.915 ( 0.000 0.000 0.000) 0.000 2.939 ( 0.000 0.000 0.000) 0.000 3.107 ( 0.000 0.000 0.000) 0.000 3.115 ( 0.000 0.000 0.000) 0.000 3.119 ( 0.000 0.000 0.000) 0.000 3.244 ( 0.000 0.000 0.000) 0.000 3.295 ( 0.000 0.000 0.000) 0.000 3.305 ( 0.000 0.000 0.000) 0.000 3.347 ( 0.000 0.000 0.000) 0.000 3.489 ( 0.000 0.000 0.000) 0.000 3.577 ( 0.000 0.000 0.000) 0.000 3.756 ( 0.000 0.000 0.000) 0.000 3.970 ( 0.000 0.000 0.000) 0.000 4.400 ( 0.000 0.000 0.000) 0.000 4.666 ( 0.000 0.000 0.000) 0.000 4.931 ( 0.000 0.000 0.000) 0.000 5.032 ( 0.000 0.000 0.000) 0.000 5.048 ( 0.000 0.000 0.000) 0.000 5.066 ( 0.000 0.000 0.000) 0.000 5.076 ( 0.000 0.000 0.000) 0.000 5.327 ( 0.000 0.000 0.000) 0.000 5.402 ( 0.000 0.000 0.000) 0.000 5.524 ( 0.000 0.000 0.000) 0.000 5.640 ( 0.000 0.000 0.000) 0.000 5.695 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/96) ======================= q-point: ( 0.17 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.448 ( 20.876 0.000 0.000) 20.876 0.484 ( 23.059 0.000 0.000) 23.059 0.779 ( 36.208 0.000 0.000) 36.208 1.729 ( -7.857 0.000 0.000) 7.857 2.060 ( -10.815 0.000 0.000) 10.815 2.283 ( -9.391 0.000 0.000) 9.391 2.364 ( 1.056 0.000 0.000) 1.056 2.418 ( -4.127 0.000 0.000) 4.127 2.572 ( -0.837 0.000 0.000) 0.837 2.677 ( 4.124 0.000 0.000) 4.124 2.881 ( 6.266 0.000 0.000) 6.266 2.916 ( -3.773 0.000 0.000) 3.773 2.939 ( 0.125 0.000 0.000) 0.125 3.039 ( -6.335 0.000 0.000) 6.335 3.063 ( -2.699 0.000 0.000) 2.699 3.105 ( -1.199 0.000 0.000) 1.199 3.215 ( 0.244 0.000 0.000) 0.244 3.329 ( -1.756 0.000 0.000) 1.756 3.336 ( 2.498 0.000 0.000) 2.498 3.423 ( -6.025 0.000 0.000) 6.025 3.543 ( 7.488 0.000 0.000) 7.488 3.678 ( -6.292 0.000 0.000) 6.292 3.943 ( 1.260 0.000 0.000) 1.260 3.976 ( 0.993 0.000 0.000) 0.993 4.701 ( 3.355 0.000 0.000) 3.355 4.949 ( 1.567 0.000 0.000) 1.567 5.008 ( -2.127 0.000 0.000) 2.127 5.065 ( -0.167 0.000 0.000) 0.167 5.092 ( 1.470 0.000 0.000) 1.470 5.100 ( 3.905 0.000 0.000) 3.905 5.327 ( 0.016 0.000 0.000) 0.016 5.374 ( 0.653 0.000 0.000) 0.653 5.392 ( -0.934 0.000 0.000) 0.934 5.463 ( -3.679 0.000 0.000) 3.679 5.723 ( 5.823 0.000 0.000) 5.823 5.919 ( 1.289 0.000 0.000) 1.289 ======================= Grid point 2 (3/96) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.851 ( 17.590 0.000 0.000) 17.590 0.952 ( 21.852 0.000 0.000) 21.852 1.353 ( 5.004 0.000 0.000) 5.004 1.659 ( 15.001 0.000 0.000) 15.001 1.767 ( -16.687 0.000 0.000) 16.687 2.114 ( -5.596 0.000 0.000) 5.596 2.325 ( -4.616 0.000 0.000) 4.616 2.412 ( 3.172 0.000 0.000) 3.172 2.541 ( -2.196 0.000 0.000) 2.196 2.718 ( 0.975 0.000 0.000) 0.975 2.726 ( -13.404 0.000 0.000) 13.404 2.950 ( 0.969 0.000 0.000) 0.969 2.979 ( 1.316 0.000 0.000) 1.316 2.991 ( 2.325 0.000 0.000) 2.325 2.991 ( -7.281 0.000 0.000) 7.281 3.097 ( 2.046 0.000 0.000) 2.046 3.169 ( -10.693 0.000 0.000) 10.693 3.273 ( 4.239 0.000 0.000) 4.239 3.274 ( -3.486 0.000 0.000) 3.486 3.430 ( 0.318 0.000 0.000) 0.318 3.590 ( -0.335 0.000 0.000) 0.335 3.641 ( 1.876 0.000 0.000) 1.876 3.979 ( 1.913 0.000 0.000) 1.913 4.002 ( 1.078 0.000 0.000) 1.078 4.789 ( 4.632 0.000 0.000) 4.632 4.952 ( -3.110 0.000 0.000) 3.110 4.990 ( 2.195 0.000 0.000) 2.195 5.056 ( -0.725 0.000 0.000) 0.725 5.130 ( 1.963 0.000 0.000) 1.963 5.164 ( 1.613 0.000 0.000) 1.613 5.330 ( 0.320 0.000 0.000) 0.320 5.367 ( -1.319 0.000 0.000) 1.319 5.387 ( 0.435 0.000 0.000) 0.435 5.406 ( -1.590 0.000 0.000) 1.590 5.842 ( 5.179 0.000 0.000) 5.179 5.941 ( 0.443 0.000 0.000) 0.443 ======================= Grid point 3 (4/96) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.172 ( -13.349 0.000 0.000) 13.349 1.172 ( 13.349 0.000 0.000) 13.349 1.385 ( -19.816 0.000 0.000) 19.816 1.385 ( 19.816 0.000 0.000) 19.816 2.036 ( -6.548 0.000 0.000) 6.548 2.036 ( 6.548 0.000 0.000) 6.548 2.377 ( -15.699 0.000 0.000) 15.699 2.377 ( 15.699 0.000 0.000) 15.699 2.482 ( -3.338 0.000 0.000) 3.338 2.482 ( 3.338 0.000 0.000) 3.338 2.796 ( -7.400 0.000 0.000) 7.400 2.796 ( 7.400 0.000 0.000) 7.400 2.979 ( -1.693 0.000 0.000) 1.693 2.979 ( 1.693 0.000 0.000) 1.693 3.042 ( -3.905 0.000 0.000) 3.905 3.042 ( 3.905 0.000 0.000) 3.905 3.186 ( -4.877 0.000 0.000) 4.877 3.186 ( 4.877 0.000 0.000) 4.877 3.369 ( -4.551 0.000 0.000) 4.551 3.369 ( 4.551 0.000 0.000) 4.551 3.632 ( -2.233 0.000 0.000) 2.233 3.632 ( 2.233 0.000 0.000) 2.233 4.008 ( -0.649 0.000 0.000) 0.649 4.008 ( 0.649 0.000 0.000) 0.649 4.880 ( -3.913 0.000 0.000) 3.913 4.880 ( 3.913 0.000 0.000) 3.913 5.032 ( -1.666 0.000 0.000) 1.666 5.032 ( 1.666 0.000 0.000) 1.666 5.165 ( -1.137 0.000 0.000) 1.137 5.165 ( 1.137 0.000 0.000) 1.137 5.343 ( -0.941 0.000 0.000) 0.941 5.343 ( 0.941 0.000 0.000) 0.941 5.392 ( -0.184 0.000 0.000) 0.184 5.392 ( 0.184 0.000 0.000) 0.184 5.923 ( -2.388 0.000 0.000) 2.388 5.923 ( 2.388 0.000 0.000) 2.388 ======================= Grid point 7 (5/96) ======================= q-point: ( 0.00 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.494 ( 0.000 23.527 0.000) 23.527 0.522 ( 0.000 24.943 0.000) 24.943 0.796 ( 0.000 36.892 0.000) 36.892 1.847 ( 0.000 2.790 0.000) 2.790 2.233 ( 0.000 4.883 0.000) 4.883 2.398 ( 0.000 -0.607 0.000) 0.607 2.445 ( 0.000 6.985 0.000) 6.985 2.458 ( 0.000 -2.229 0.000) 2.229 2.618 ( 0.000 1.856 0.000) 1.856 2.660 ( 0.000 6.716 0.000) 6.716 2.774 ( 0.000 -2.058 0.000) 2.058 2.929 ( 0.000 1.179 0.000) 1.179 2.978 ( 0.000 3.898 0.000) 3.898 3.067 ( 0.000 -3.130 0.000) 3.130 3.071 ( 0.000 -3.403 0.000) 3.403 3.130 ( 0.000 -0.296 0.000) 0.296 3.233 ( 0.000 -0.992 0.000) 0.992 3.276 ( 0.000 -1.551 0.000) 1.551 3.292 ( 0.000 -1.205 0.000) 1.205 3.452 ( 0.000 -3.511 0.000) 3.511 3.583 ( 0.000 0.613 0.000) 0.613 3.775 ( 0.000 1.489 0.000) 1.489 3.920 ( 0.000 -4.467 0.000) 4.467 3.943 ( 0.000 -3.179 0.000) 3.179 4.423 ( 0.000 2.004 0.000) 2.004 4.660 ( 0.000 0.211 0.000) 0.211 4.862 ( 0.000 -12.550 0.000) 12.550 4.993 ( 0.000 -3.827 0.000) 3.827 5.015 ( 0.000 6.620 0.000) 6.620 5.109 ( 0.000 3.010 0.000) 3.010 5.376 ( 0.000 -2.520 0.000) 2.520 5.415 ( 0.000 2.291 0.000) 2.291 5.577 ( 0.000 6.216 0.000) 6.216 5.605 ( 0.000 -3.056 0.000) 3.056 5.669 ( 0.000 -2.253 0.000) 2.253 6.086 ( 0.000 -0.934 0.000) 0.934 ======================= Grid point 8 (6/96) ======================= q-point: ( 0.17 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.634 ( 14.460 14.582 0.000) 20.536 0.680 ( 12.944 18.361 0.000) 22.465 1.132 ( 25.305 26.675 0.000) 36.768 1.761 ( -7.485 3.275 0.000) 8.170 2.126 ( -10.765 5.374 0.000) 12.032 2.290 ( -8.223 1.099 0.000) 8.296 2.406 ( -3.712 -1.166 0.000) 3.891 2.421 ( 0.415 4.720 0.000) 4.738 2.635 ( 0.182 3.826 0.000) 3.830 2.696 ( 2.556 3.648 0.000) 4.454 2.863 ( 4.931 -1.247 0.000) 5.086 2.922 ( -3.042 0.449 0.000) 3.075 2.937 ( -4.766 -1.842 0.000) 5.109 2.988 ( -3.680 -1.227 0.000) 3.879 3.040 ( -1.700 -2.372 0.000) 2.919 3.080 ( -2.246 -1.584 0.000) 2.749 3.112 ( 2.832 -0.344 0.000) 2.852 3.332 ( 4.600 -0.796 0.000) 4.668 3.406 ( -5.723 -1.371 0.000) 5.885 3.508 ( -0.159 2.224 0.000) 2.229 3.610 ( 3.979 6.557 0.000) 7.669 3.694 ( -6.386 1.362 0.000) 6.530 3.861 ( -0.528 -6.755 0.000) 6.775 3.923 ( 0.682 -4.822 0.000) 4.870 4.640 ( 10.497 -12.188 0.000) 16.085 4.690 ( 2.787 -0.361 0.000) 2.810 4.914 ( 4.034 -12.266 0.000) 12.912 4.996 ( 0.279 -3.925 0.000) 3.935 5.030 ( 1.302 6.140 0.000) 6.277 5.112 ( 0.262 1.873 0.000) 1.891 5.362 ( -1.404 -1.823 0.000) 2.301 5.364 ( -3.988 -0.334 0.000) 4.002 5.556 ( 0.244 7.241 0.000) 7.245 5.664 ( -1.066 4.450 0.000) 4.576 5.703 ( 6.022 -1.315 0.000) 6.164 5.962 ( -5.418 3.477 0.000) 6.438 ======================= Grid point 9 (7/96) ======================= q-point: ( 0.33 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.973 ( 13.959 10.925 0.000) 17.726 1.000 ( 18.528 5.265 0.000) 19.261 1.515 ( -4.738 12.077 0.000) 12.973 1.750 ( 21.530 10.075 0.000) 23.771 1.835 ( -16.214 5.671 0.000) 17.177 2.136 ( -5.252 2.395 0.000) 5.773 2.320 ( -3.961 -0.310 0.000) 3.973 2.473 ( 3.867 5.045 0.000) 6.357 2.634 ( -0.820 7.296 0.000) 7.342 2.701 ( -0.534 -0.201 0.000) 0.571 2.719 ( -11.984 -0.654 0.000) 12.001 2.894 ( 1.274 -5.358 0.000) 5.508 2.952 ( -3.652 -1.776 0.000) 4.061 2.986 ( 1.877 -0.066 0.000) 1.879 3.029 ( -2.620 0.837 0.000) 2.750 3.052 ( 3.905 -2.010 0.000) 4.392 3.180 ( 2.492 1.427 0.000) 2.871 3.184 ( -11.484 1.402 0.000) 11.570 3.440 ( -3.194 5.621 0.000) 6.465 3.449 ( 4.032 0.357 0.000) 4.048 3.583 ( -3.148 0.091 0.000) 3.149 3.643 ( -0.536 -0.019 0.000) 0.536 3.917 ( 3.352 -5.709 0.000) 6.620 3.948 ( 1.288 -5.097 0.000) 5.257 4.757 ( 3.063 -1.908 0.000) 3.608 4.774 ( 3.266 -10.477 0.000) 10.974 4.990 ( 2.617 -10.399 0.000) 10.723 5.004 ( 0.479 -4.562 0.000) 4.587 5.066 ( 2.147 3.250 0.000) 3.895 5.116 ( 0.036 -0.696 0.000) 0.697 5.288 ( -2.638 -0.737 0.000) 2.739 5.319 ( -2.536 0.122 0.000) 2.539 5.573 ( 1.107 8.841 0.000) 8.910 5.627 ( -1.858 10.338 0.000) 10.503 5.822 ( 5.066 -1.488 0.000) 5.280 5.920 ( -0.310 -1.226 0.000) 1.264 ======================= Grid point 10 (8/96) ======================= q-point: (-0.50 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.210 ( -5.988 4.047 0.000) 7.227 1.210 ( 5.988 4.047 0.000) 7.227 1.497 ( -13.219 9.386 0.000) 16.212 1.497 ( 13.219 9.386 0.000) 16.212 2.077 ( -3.350 3.884 0.000) 5.129 2.077 ( 3.350 3.884 0.000) 5.129 2.405 ( -15.561 3.065 0.000) 15.860 2.405 ( 15.561 3.065 0.000) 15.860 2.568 ( -4.258 6.795 0.000) 8.019 2.568 ( 4.258 6.795 0.000) 8.019 2.783 ( -8.191 -0.690 0.000) 8.220 2.783 ( 8.191 -0.690 0.000) 8.220 2.946 ( -3.366 -3.683 0.000) 4.989 2.946 ( 3.366 -3.683 0.000) 4.989 3.046 ( -3.740 0.185 0.000) 3.745 3.046 ( 3.740 0.185 0.000) 3.745 3.161 ( -4.219 1.174 0.000) 4.379 3.161 ( 4.219 1.174 0.000) 4.379 3.438 ( -2.611 4.113 0.000) 4.872 3.438 ( 2.611 4.113 0.000) 4.872 3.604 ( -2.949 -2.741 0.000) 4.026 3.604 ( 2.949 -2.741 0.000) 4.026 3.959 ( -0.567 -4.658 0.000) 4.692 3.959 ( 0.567 -4.658 0.000) 4.692 4.798 ( -0.632 -5.332 0.000) 5.369 4.798 ( 0.632 -5.332 0.000) 5.369 5.013 ( -0.131 -6.406 0.000) 6.407 5.013 ( 0.131 -6.406 0.000) 6.407 5.106 ( -1.235 -1.741 0.000) 2.135 5.106 ( 1.235 -1.741 0.000) 2.135 5.273 ( -1.246 1.057 0.000) 1.634 5.273 ( 1.246 1.057 0.000) 1.634 5.597 ( -1.187 9.781 0.000) 9.853 5.597 ( 1.187 9.781 0.000) 9.853 5.899 ( -2.207 -1.794 0.000) 2.844 5.899 ( 2.207 -1.794 0.000) 2.844 ======================= Grid point 14 (9/96) ======================= q-point: ( 0.00 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.980 ( 0.000 22.763 0.000) 22.763 1.041 ( 0.000 24.554 0.000) 24.554 1.488 ( 0.000 26.356 0.000) 26.356 1.978 ( 0.000 12.209 0.000) 12.209 2.334 ( 0.000 3.508 0.000) 3.508 2.383 ( 0.000 -0.611 0.000) 0.611 2.393 ( 0.000 -3.951 0.000) 3.951 2.636 ( 0.000 10.374 0.000) 10.374 2.674 ( 0.000 3.372 0.000) 3.372 2.735 ( 0.000 -1.071 0.000) 1.071 2.816 ( 0.000 7.430 0.000) 7.430 2.956 ( 0.000 1.042 0.000) 1.042 2.965 ( 0.000 -6.734 0.000) 6.734 2.995 ( 0.000 -3.490 0.000) 3.490 3.082 ( 0.000 3.675 0.000) 3.675 3.107 ( 0.000 -1.843 0.000) 1.843 3.229 ( 0.000 2.562 0.000) 2.562 3.249 ( 0.000 -0.583 0.000) 0.583 3.262 ( 0.000 -1.449 0.000) 1.449 3.347 ( 0.000 -6.189 0.000) 6.189 3.605 ( 0.000 1.564 0.000) 1.564 3.798 ( 0.000 0.143 0.000) 0.143 3.801 ( 0.000 -6.463 0.000) 6.463 3.858 ( 0.000 -4.627 0.000) 4.627 4.470 ( 0.000 2.065 0.000) 2.065 4.620 ( 0.000 -9.399 0.000) 9.399 4.683 ( 0.000 1.611 0.000) 1.611 4.879 ( 0.000 -6.721 0.000) 6.721 5.149 ( 0.000 4.917 0.000) 4.917 5.184 ( 0.000 3.766 0.000) 3.766 5.303 ( 0.000 -4.083 0.000) 4.083 5.405 ( 0.000 -2.024 0.000) 2.024 5.539 ( 0.000 -2.134 0.000) 2.134 5.616 ( 0.000 -2.455 0.000) 2.455 5.727 ( 0.000 6.471 0.000) 6.471 6.050 ( 0.000 -2.695 0.000) 2.695 ======================= Grid point 15 (10/96) ======================= q-point: ( 0.17 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.004 ( 4.198 19.119 0.000) 19.575 1.113 ( 6.391 21.986 0.000) 22.896 1.683 ( 15.134 19.629 0.000) 24.786 1.917 ( -4.453 15.839 0.000) 16.453 2.212 ( -10.509 1.985 0.000) 10.695 2.364 ( -4.115 5.459 0.000) 6.836 2.367 ( -2.186 -2.294 0.000) 3.169 2.513 ( -2.847 3.312 0.000) 4.367 2.686 ( 0.413 2.279 0.000) 2.316 2.804 ( -1.227 3.401 0.000) 3.615 2.850 ( -0.076 -0.132 0.000) 0.152 2.934 ( -0.346 0.547 0.000) 0.647 2.937 ( -0.722 -2.794 0.000) 2.886 2.961 ( -9.213 3.851 0.000) 9.985 2.980 ( -0.109 -2.063 0.000) 2.066 3.057 ( -0.822 -0.594 0.000) 1.015 3.162 ( 5.671 4.118 0.000) 7.008 3.301 ( 3.703 -1.619 0.000) 4.041 3.374 ( -0.422 -1.809 0.000) 1.857 3.521 ( 5.736 -0.290 0.000) 5.744 3.636 ( 5.406 -4.033 0.000) 6.744 3.713 ( -5.568 -0.620 0.000) 5.602 3.761 ( -7.500 -1.134 0.000) 7.585 3.798 ( -0.950 -6.076 0.000) 6.150 4.528 ( 4.515 -1.386 0.000) 4.723 4.641 ( 1.950 -7.804 0.000) 8.044 4.731 ( 3.672 -1.145 0.000) 3.846 4.877 ( -0.265 -7.034 0.000) 7.039 5.145 ( -0.559 3.630 0.000) 3.672 5.164 ( -1.679 2.630 0.000) 3.121 5.303 ( 0.048 -3.554 0.000) 3.555 5.340 ( -3.754 -1.005 0.000) 3.886 5.613 ( 4.606 -1.190 0.000) 4.758 5.664 ( 3.767 -1.684 0.000) 4.126 5.754 ( 2.567 5.455 0.000) 6.029 6.002 ( -3.771 -0.080 0.000) 3.772 ======================= Grid point 16 (11/96) ======================= q-point: ( 0.33 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.172 ( 10.708 10.590 0.000) 15.060 1.265 ( 7.016 15.957 0.000) 17.432 1.747 ( -5.138 10.600 0.000) 11.779 1.962 ( -12.751 6.112 0.000) 14.140 2.087 ( 14.512 17.749 0.000) 22.926 2.217 ( -6.519 4.662 0.000) 8.015 2.327 ( 0.687 3.010 0.000) 3.087 2.561 ( 4.694 1.616 0.000) 4.964 2.678 ( 0.107 0.696 0.000) 0.704 2.716 ( -7.693 1.368 0.000) 7.814 2.779 ( -1.478 -3.682 0.000) 3.968 2.855 ( -1.525 8.483 0.000) 8.619 2.903 ( -3.368 -2.805 0.000) 4.383 2.967 ( 3.094 -0.837 0.000) 3.205 3.016 ( -3.490 0.391 0.000) 3.512 3.095 ( 6.993 4.265 0.000) 8.191 3.223 ( -10.749 2.003 0.000) 10.934 3.280 ( 4.499 6.173 0.000) 7.639 3.417 ( 5.315 -2.459 0.000) 5.856 3.501 ( -4.418 0.786 0.000) 4.487 3.603 ( -4.881 -4.971 0.000) 6.967 3.608 ( -4.952 1.490 0.000) 5.171 3.789 ( 4.782 -4.533 0.000) 6.589 3.803 ( 1.581 -8.327 0.000) 8.476 4.621 ( 3.951 -4.702 0.000) 6.141 4.682 ( 1.399 -7.389 0.000) 7.520 4.804 ( 2.971 -3.962 0.000) 4.953 4.868 ( -0.594 -7.387 0.000) 7.411 5.123 ( -1.344 1.091 0.000) 1.731 5.127 ( -1.609 1.201 0.000) 2.008 5.293 ( -0.653 0.862 0.000) 1.082 5.303 ( -0.115 -2.020 0.000) 2.023 5.690 ( 2.763 1.617 0.000) 3.202 5.730 ( 1.816 0.561 0.000) 1.900 5.824 ( 3.664 2.597 0.000) 4.491 5.931 ( -2.626 1.808 0.000) 3.188 ======================= Grid point 17 (12/96) ======================= q-point: (-0.50 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.339 ( -2.099 7.916 0.000) 8.189 1.339 ( 2.099 7.916 0.000) 8.189 1.735 ( -6.423 12.852 0.000) 14.368 1.735 ( 6.423 12.852 0.000) 14.368 2.163 ( -0.848 2.907 0.000) 3.028 2.163 ( 0.848 2.907 0.000) 3.028 2.522 ( -10.773 7.358 0.000) 13.046 2.522 ( 10.773 7.358 0.000) 13.046 2.678 ( -3.642 3.102 0.000) 4.784 2.678 ( 3.642 3.102 0.000) 4.784 2.793 ( -6.856 0.717 0.000) 6.893 2.793 ( 6.856 0.717 0.000) 6.893 2.889 ( -4.743 0.684 0.000) 4.792 2.889 ( 4.743 0.684 0.000) 4.792 3.051 ( -5.129 0.780 0.000) 5.188 3.051 ( 5.129 0.780 0.000) 5.188 3.250 ( -6.785 6.144 0.000) 9.153 3.250 ( 6.785 6.144 0.000) 9.153 3.497 ( -3.634 1.176 0.000) 3.820 3.497 ( 3.634 1.176 0.000) 3.820 3.521 ( -3.189 -4.827 0.000) 5.785 3.521 ( 3.189 -4.827 0.000) 5.785 3.831 ( -0.296 -6.743 0.000) 6.749 3.831 ( 0.296 -6.743 0.000) 6.749 4.681 ( -1.613 -6.456 0.000) 6.654 4.681 ( 1.613 -6.456 0.000) 6.654 4.849 ( -1.418 -6.521 0.000) 6.673 4.849 ( 1.418 -6.521 0.000) 6.673 5.107 ( -0.123 0.674 0.000) 0.686 5.107 ( 0.123 0.674 0.000) 0.686 5.296 ( -0.488 0.033 0.000) 0.489 5.296 ( 0.488 0.033 0.000) 0.489 5.732 ( -1.263 2.656 0.000) 2.941 5.732 ( 1.263 2.656 0.000) 2.941 5.887 ( -2.215 1.323 0.000) 2.580 5.887 ( 2.215 1.323 0.000) 2.580 ======================= Grid point 21 (13/96) ======================= q-point: ( 0.00 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.440 ( 0.000 21.155 0.000) 21.155 1.542 ( 0.000 23.139 0.000) 23.139 1.812 ( 0.000 8.164 0.000) 8.164 2.298 ( 0.000 -5.047 0.000) 5.047 2.355 ( 0.000 -1.018 0.000) 1.018 2.376 ( 0.000 -0.052 0.000) 0.052 2.416 ( 0.000 24.579 0.000) 24.579 2.735 ( 0.000 0.521 0.000) 0.521 2.754 ( 0.000 2.866 0.000) 2.866 2.802 ( 0.000 -6.325 0.000) 6.325 2.839 ( 0.000 7.767 0.000) 7.767 2.931 ( 0.000 -2.550 0.000) 2.550 2.945 ( 0.000 -3.087 0.000) 3.087 2.961 ( 0.000 6.390 0.000) 6.390 3.068 ( 0.000 -0.881 0.000) 0.881 3.071 ( 0.000 -2.872 0.000) 2.872 3.192 ( 0.000 -6.197 0.000) 6.197 3.238 ( 0.000 -0.728 0.000) 0.728 3.278 ( 0.000 1.196 0.000) 1.196 3.357 ( 0.000 6.774 0.000) 6.774 3.649 ( 0.000 2.414 0.000) 2.414 3.673 ( 0.000 -5.052 0.000) 5.052 3.760 ( 0.000 -4.597 0.000) 4.597 3.768 ( 0.000 -2.757 0.000) 2.757 4.491 ( 0.000 -0.259 0.000) 0.259 4.500 ( 0.000 -2.058 0.000) 2.058 4.706 ( 0.000 0.034 0.000) 0.034 4.724 ( 0.000 -7.762 0.000) 7.762 5.191 ( 0.000 -0.290 0.000) 0.290 5.231 ( 0.000 -2.137 0.000) 2.137 5.250 ( 0.000 2.303 0.000) 2.303 5.351 ( 0.000 -2.970 0.000) 2.970 5.556 ( 0.000 3.657 0.000) 3.657 5.579 ( 0.000 -0.781 0.000) 0.781 5.821 ( 0.000 2.355 0.000) 2.355 5.969 ( 0.000 -5.096 0.000) 5.096 ======================= Grid point 22 (14/96) ======================= q-point: ( 0.17 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.396 ( -1.882 17.791 0.000) 17.891 1.572 ( 2.410 21.412 0.000) 21.547 1.917 ( 6.450 8.468 0.000) 10.644 2.228 ( -3.520 -0.869 0.000) 3.626 2.241 ( -8.008 1.239 0.000) 8.103 2.417 ( 1.425 -0.853 0.000) 1.661 2.488 ( 5.354 21.277 0.000) 21.940 2.583 ( -9.748 3.370 0.000) 10.314 2.730 ( -1.507 0.112 0.000) 1.511 2.803 ( -1.160 -1.086 0.000) 1.589 2.819 ( -3.387 -3.020 0.000) 4.538 2.894 ( -2.118 -2.551 0.000) 3.316 2.906 ( -4.871 1.944 0.000) 5.244 3.029 ( 4.864 3.033 0.000) 5.733 3.056 ( 0.959 2.710 0.000) 2.875 3.061 ( 2.552 2.176 0.000) 3.354 3.232 ( 2.519 1.422 0.000) 2.893 3.281 ( 0.861 -1.047 0.000) 1.356 3.320 ( 6.905 -3.119 0.000) 7.577 3.473 ( 4.288 -2.990 0.000) 5.228 3.615 ( -2.134 2.381 0.000) 3.198 3.633 ( -3.455 -4.618 0.000) 5.767 3.722 ( -3.954 -2.466 0.000) 4.660 3.742 ( -1.412 -1.299 0.000) 1.919 4.511 ( 1.618 -1.079 0.000) 1.945 4.512 ( 1.016 -2.973 0.000) 3.142 4.722 ( -0.138 -7.353 0.000) 7.354 4.728 ( 1.688 -0.883 0.000) 1.905 5.169 ( -1.787 -0.171 0.000) 1.795 5.203 ( -2.729 0.607 0.000) 2.796 5.237 ( -0.255 -1.886 0.000) 1.903 5.325 ( -1.697 -1.223 0.000) 2.092 5.614 ( 4.507 2.078 0.000) 4.962 5.639 ( 4.686 -0.309 0.000) 4.696 5.838 ( 1.551 2.112 0.000) 2.620 5.962 ( -0.639 -3.572 0.000) 3.629 ======================= Grid point 23 (15/96) ======================= q-point: ( 0.33 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.416 ( 3.841 12.237 0.000) 12.826 1.600 ( -0.879 15.242 0.000) 15.267 1.970 ( -0.058 9.656 0.000) 9.656 2.102 ( -4.220 7.579 0.000) 8.674 2.209 ( 0.049 -0.583 0.000) 0.585 2.279 ( -10.497 0.495 0.000) 10.508 2.547 ( 3.045 -1.346 0.000) 3.329 2.626 ( 5.021 16.421 0.000) 17.171 2.704 ( -1.627 -2.634 0.000) 3.096 2.740 ( 2.216 7.511 0.000) 7.831 2.763 ( -1.454 1.805 0.000) 2.318 2.849 ( -1.559 -2.292 0.000) 2.772 2.898 ( 1.352 -1.696 0.000) 2.169 3.038 ( -1.843 1.535 0.000) 2.399 3.057 ( -0.605 6.014 0.000) 6.044 3.202 ( 7.397 4.328 0.000) 8.571 3.257 ( -5.109 1.425 0.000) 5.304 3.331 ( 5.837 -4.360 0.000) 7.285 3.393 ( 0.831 0.609 0.000) 1.030 3.463 ( -2.809 -2.842 0.000) 3.996 3.557 ( -4.757 3.627 0.000) 5.982 3.615 ( 2.683 -5.245 0.000) 5.892 3.623 ( -4.772 -3.840 0.000) 6.125 3.733 ( 0.098 -2.132 0.000) 2.134 4.534 ( 0.915 -4.650 0.000) 4.739 4.540 ( 0.853 -3.413 0.000) 3.518 4.727 ( 0.818 -5.665 0.000) 5.724 4.754 ( 0.529 -2.630 0.000) 2.682 5.135 ( -1.167 0.756 0.000) 1.391 5.150 ( -2.004 0.749 0.000) 2.140 5.243 ( 0.811 -3.208 0.000) 3.309 5.294 ( -1.346 -1.163 0.000) 1.778 5.706 ( 3.754 1.228 0.000) 3.949 5.729 ( 3.208 0.229 0.000) 3.216 5.879 ( 2.149 1.454 0.000) 2.595 5.944 ( -1.026 -0.940 0.000) 1.392 ======================= Grid point 24 (16/96) ======================= q-point: (-0.50 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.525 ( -5.535 9.568 0.000) 11.053 1.525 ( 5.535 9.568 0.000) 11.053 2.012 ( -4.723 12.125 0.000) 13.012 2.012 ( 4.723 12.125 0.000) 13.012 2.183 ( -1.259 0.398 0.000) 1.320 2.183 ( 1.259 0.398 0.000) 1.320 2.597 ( -2.187 0.160 0.000) 2.192 2.597 ( 2.187 0.160 0.000) 2.192 2.738 ( -1.710 0.386 0.000) 1.753 2.738 ( 1.710 0.386 0.000) 1.753 2.856 ( -0.603 4.129 0.000) 4.173 2.856 ( 0.603 4.129 0.000) 4.173 2.942 ( -7.332 6.003 0.000) 9.476 2.942 ( 7.332 6.003 0.000) 9.476 3.097 ( -5.789 3.149 0.000) 6.590 3.097 ( 5.789 3.149 0.000) 6.590 3.345 ( -5.225 -0.356 0.000) 5.237 3.345 ( 5.225 -0.356 0.000) 5.237 3.448 ( -4.492 -0.709 0.000) 4.547 3.448 ( 4.492 -0.709 0.000) 4.547 3.496 ( -6.118 0.794 0.000) 6.169 3.496 ( 6.118 0.794 0.000) 6.169 3.702 ( -3.313 -5.554 0.000) 6.467 3.702 ( 3.313 -5.554 0.000) 6.467 4.546 ( -0.203 -5.153 0.000) 5.157 4.546 ( 0.203 -5.153 0.000) 5.157 4.748 ( -0.902 -3.955 0.000) 4.057 4.748 ( 0.902 -3.955 0.000) 4.057 5.126 ( -0.294 1.052 0.000) 1.092 5.126 ( 0.294 1.052 0.000) 1.092 5.266 ( -1.304 -2.544 0.000) 2.859 5.266 ( 1.304 -2.544 0.000) 2.859 5.755 ( -0.724 0.858 0.000) 1.123 5.755 ( 0.724 0.858 0.000) 1.123 5.918 ( -1.551 0.598 0.000) 1.662 5.918 ( 1.551 0.598 0.000) 1.662 ======================= Grid point 28 (17/96) ======================= q-point: ( 0.00 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.859 ( 0.000 18.792 0.000) 18.792 1.950 ( 0.000 5.914 0.000) 5.914 1.994 ( 0.000 19.492 0.000) 19.492 2.187 ( 0.000 -5.459 0.000) 5.459 2.323 ( 0.000 -1.637 0.000) 1.637 2.383 ( 0.000 1.013 0.000) 1.013 2.521 ( 0.000 -12.014 0.000) 12.014 2.730 ( 0.000 -3.604 0.000) 3.604 2.799 ( 0.000 5.692 0.000) 5.692 2.806 ( 0.000 -7.118 0.000) 7.118 2.869 ( 0.000 -3.602 0.000) 3.602 2.935 ( 0.000 2.916 0.000) 2.916 2.985 ( 0.000 -3.934 0.000) 3.934 3.025 ( 0.000 18.757 0.000) 18.757 3.090 ( 0.000 -3.735 0.000) 3.735 3.096 ( 0.000 5.158 0.000) 5.158 3.121 ( 0.000 5.020 0.000) 5.020 3.233 ( 0.000 0.451 0.000) 0.451 3.283 ( 0.000 -1.593 0.000) 1.593 3.447 ( 0.000 1.389 0.000) 1.389 3.619 ( 0.000 0.088 0.000) 0.088 3.676 ( 0.000 -3.143 0.000) 3.143 3.679 ( 0.000 -0.388 0.000) 0.388 3.705 ( 0.000 -2.902 0.000) 2.902 4.469 ( 0.000 -1.194 0.000) 1.194 4.514 ( 0.000 2.735 0.000) 2.735 4.571 ( 0.000 -6.408 0.000) 6.408 4.672 ( 0.000 -3.133 0.000) 3.133 5.189 ( 0.000 0.753 0.000) 0.753 5.222 ( 0.000 1.047 0.000) 1.047 5.275 ( 0.000 0.020 0.000) 0.020 5.286 ( 0.000 -3.107 0.000) 3.107 5.598 ( 0.000 2.845 0.000) 2.845 5.657 ( 0.000 5.305 0.000) 5.305 5.827 ( 0.000 -1.681 0.000) 1.681 5.841 ( 0.000 -6.908 0.000) 6.908 ======================= Grid point 29 (18/96) ======================= q-point: ( 0.17 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.728 ( -5.886 13.618 0.000) 14.835 1.987 ( -1.804 17.587 0.000) 17.680 2.086 ( 0.823 3.173 0.000) 3.278 2.154 ( 3.751 0.603 0.000) 3.799 2.265 ( -4.615 0.806 0.000) 4.685 2.385 ( 0.748 -1.131 0.000) 1.356 2.565 ( 3.197 -9.270 0.000) 9.805 2.589 ( -10.839 -4.418 0.000) 11.705 2.765 ( 1.746 -0.183 0.000) 1.755 2.814 ( 1.012 4.795 0.000) 4.901 2.859 ( -2.218 -1.247 0.000) 2.545 2.956 ( -6.218 0.946 0.000) 6.289 3.024 ( 1.320 14.884 0.000) 14.943 3.037 ( 2.820 -0.310 0.000) 2.837 3.072 ( 2.404 3.288 0.000) 4.073 3.152 ( 3.196 3.889 0.000) 5.034 3.183 ( 8.615 -6.147 0.000) 10.583 3.223 ( -2.077 -1.045 0.000) 2.326 3.286 ( 0.267 -1.729 0.000) 1.749 3.450 ( -0.091 0.245 0.000) 0.261 3.595 ( -2.471 0.886 0.000) 2.625 3.655 ( -0.004 0.071 0.000) 0.071 3.671 ( -2.898 -2.126 0.000) 3.594 3.708 ( 0.002 -1.962 0.000) 1.962 4.481 ( 0.931 -1.069 0.000) 1.418 4.513 ( -0.133 2.455 0.000) 2.458 4.585 ( 1.385 -5.542 0.000) 5.712 4.678 ( 0.351 -3.692 0.000) 3.709 5.179 ( -0.772 1.342 0.000) 1.548 5.198 ( -1.914 0.137 0.000) 1.919 5.227 ( -3.319 -0.312 0.000) 3.334 5.280 ( -0.725 -2.750 0.000) 2.844 5.661 ( 4.801 2.521 0.000) 5.422 5.688 ( 2.707 4.354 0.000) 5.126 5.841 ( 1.300 -1.689 0.000) 2.131 5.862 ( 1.711 -5.638 0.000) 5.892 ======================= Grid point 30 (19/96) ======================= q-point: ( 0.33 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.665 ( 0.088 11.293 0.000) 11.294 1.877 ( -7.775 11.100 0.000) 13.553 2.026 ( -1.810 -4.460 0.000) 4.813 2.193 ( -5.390 -3.143 0.000) 6.240 2.297 ( 5.552 8.983 0.000) 10.560 2.322 ( -1.982 7.645 0.000) 7.898 2.524 ( 2.597 -1.314 0.000) 2.910 2.618 ( 1.119 -5.285 0.000) 5.402 2.774 ( -4.633 4.725 0.000) 6.618 2.784 ( -0.044 0.482 0.000) 0.484 2.809 ( -1.611 -1.174 0.000) 1.994 2.873 ( -0.716 -0.146 0.000) 0.731 3.069 ( 0.697 1.473 0.000) 1.630 3.086 ( 4.156 11.827 0.000) 12.536 3.116 ( -0.764 2.548 0.000) 2.660 3.195 ( 2.463 -4.444 0.000) 5.081 3.230 ( 3.762 -1.520 0.000) 4.058 3.282 ( -0.733 0.061 0.000) 0.735 3.369 ( 7.259 -4.500 0.000) 8.541 3.450 ( 0.183 0.898 0.000) 0.917 3.526 ( -2.780 1.705 0.000) 3.262 3.606 ( -2.889 -0.572 0.000) 2.945 3.632 ( -2.995 1.264 0.000) 3.250 3.673 ( -3.058 -3.276 0.000) 4.482 4.495 ( 0.367 -0.177 0.000) 0.407 4.508 ( -0.321 1.795 0.000) 1.823 4.625 ( 2.138 -4.499 0.000) 4.981 4.679 ( -0.369 -4.421 0.000) 4.436 5.157 ( -1.527 0.104 0.000) 1.531 5.162 ( -0.814 1.701 0.000) 1.886 5.188 ( -0.112 -1.877 0.000) 1.880 5.253 ( -1.867 -2.413 0.000) 3.051 5.751 ( 2.834 2.908 0.000) 4.061 5.752 ( 3.367 2.101 0.000) 3.969 5.874 ( 1.681 -1.748 0.000) 2.426 5.895 ( 1.084 -3.493 0.000) 3.657 ======================= Grid point 31 (20/96) ======================= q-point: (-0.50 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.728 ( -5.648 9.616 0.000) 11.152 1.728 ( 5.648 9.616 0.000) 11.152 2.057 ( -4.916 -4.912 0.000) 6.949 2.057 ( 4.916 -4.912 0.000) 6.949 2.347 ( -0.836 11.529 0.000) 11.559 2.347 ( 0.836 11.529 0.000) 11.559 2.585 ( -3.076 -1.226 0.000) 3.311 2.585 ( 3.076 -1.226 0.000) 3.311 2.748 ( -1.637 1.139 0.000) 1.994 2.748 ( 1.637 1.139 0.000) 1.994 2.837 ( -2.655 -2.627 0.000) 3.734 2.837 ( 2.655 -2.627 0.000) 3.734 3.079 ( -0.741 1.936 0.000) 2.073 3.079 ( 0.741 1.936 0.000) 2.073 3.210 ( -5.628 8.854 0.000) 10.492 3.210 ( 5.628 8.854 0.000) 10.492 3.261 ( -1.939 -6.098 0.000) 6.399 3.261 ( 1.939 -6.098 0.000) 6.399 3.444 ( -1.331 1.109 0.000) 1.733 3.444 ( 1.331 1.109 0.000) 1.733 3.560 ( -3.200 1.483 0.000) 3.527 3.560 ( 3.200 1.483 0.000) 3.527 3.591 ( -3.360 -4.064 0.000) 5.273 3.591 ( 3.360 -4.064 0.000) 5.273 4.501 ( -0.294 0.979 0.000) 1.022 4.501 ( 0.294 0.979 0.000) 1.022 4.662 ( -1.285 -4.491 0.000) 4.672 4.662 ( 1.285 -4.491 0.000) 4.672 5.147 ( -0.397 0.975 0.000) 1.052 5.147 ( 0.397 0.975 0.000) 1.052 5.210 ( -1.913 -2.452 0.000) 3.110 5.210 ( 1.913 -2.452 0.000) 3.110 5.786 ( -0.193 2.139 0.000) 2.148 5.786 ( 0.193 2.139 0.000) 2.148 5.900 ( -0.597 -2.162 0.000) 2.243 5.900 ( 0.597 -2.162 0.000) 2.243 ======================= Grid point 35 (21/96) ======================= q-point: ( 0.00 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.070 ( 0.000 -5.599 0.000) 5.599 2.070 ( 0.000 5.599 0.000) 5.599 2.224 ( 0.000 -15.908 0.000) 15.908 2.224 ( 0.000 15.908 0.000) 15.908 2.274 ( 0.000 -5.069 0.000) 5.069 2.274 ( 0.000 5.069 0.000) 5.069 2.497 ( 0.000 -12.057 0.000) 12.057 2.497 ( 0.000 12.057 0.000) 12.057 2.799 ( 0.000 -2.502 0.000) 2.502 2.799 ( 0.000 2.502 0.000) 2.502 2.897 ( 0.000 -4.308 0.000) 4.308 2.897 ( 0.000 4.308 0.000) 4.308 3.009 ( 0.000 -4.045 0.000) 4.045 3.009 ( 0.000 4.045 0.000) 4.045 3.178 ( 0.000 -2.086 0.000) 2.086 3.178 ( 0.000 2.086 0.000) 2.086 3.220 ( 0.000 -4.032 0.000) 4.032 3.220 ( 0.000 4.032 0.000) 4.032 3.381 ( 0.000 -9.029 0.000) 9.029 3.381 ( 0.000 9.029 0.000) 9.029 3.647 ( 0.000 -0.862 0.000) 0.862 3.647 ( 0.000 0.862 0.000) 0.862 3.651 ( 0.000 -2.266 0.000) 2.266 3.651 ( 0.000 2.266 0.000) 2.266 4.476 ( 0.000 -2.416 0.000) 2.416 4.476 ( 0.000 2.416 0.000) 2.416 4.591 ( 0.000 -4.196 0.000) 4.196 4.591 ( 0.000 4.196 0.000) 4.196 5.225 ( 0.000 -2.538 0.000) 2.538 5.225 ( 0.000 2.538 0.000) 2.538 5.256 ( 0.000 -1.637 0.000) 1.637 5.256 ( 0.000 1.637 0.000) 1.637 5.697 ( 0.000 -6.334 0.000) 6.334 5.697 ( 0.000 6.334 0.000) 6.334 5.761 ( 0.000 -4.338 0.000) 4.338 5.761 ( 0.000 4.338 0.000) 4.338 ======================= Grid point 37 (22/96) ======================= q-point: ( 0.17 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.962 ( -6.118 -8.997 0.000) 10.881 1.962 ( -6.118 8.997 0.000) 10.881 2.243 ( -5.011 -4.938 0.000) 7.035 2.243 ( -5.011 4.938 0.000) 7.035 2.346 ( 7.575 -11.044 0.000) 13.393 2.346 ( 7.575 11.044 0.000) 13.393 2.433 ( -2.019 -7.404 0.000) 7.675 2.433 ( -2.019 7.404 0.000) 7.675 2.812 ( 0.112 -3.270 0.000) 3.272 2.812 ( 0.112 3.270 0.000) 3.272 2.906 ( 0.213 -4.180 0.000) 4.185 2.906 ( 0.213 4.180 0.000) 4.185 3.064 ( 4.233 -3.636 0.000) 5.580 3.064 ( 4.233 3.636 0.000) 5.580 3.117 ( -4.194 -3.923 0.000) 5.742 3.117 ( -4.194 3.923 0.000) 5.742 3.233 ( 1.587 -3.163 0.000) 3.539 3.233 ( 1.587 3.163 0.000) 3.539 3.386 ( 0.392 -8.964 0.000) 8.972 3.386 ( 0.392 8.964 0.000) 8.972 3.631 ( -1.855 -1.921 0.000) 2.670 3.631 ( -1.855 1.921 0.000) 2.670 3.658 ( 0.190 -1.920 0.000) 1.929 3.658 ( 0.190 1.920 0.000) 1.929 4.496 ( 1.791 -2.687 0.000) 3.229 4.496 ( 1.791 2.687 0.000) 3.229 4.589 ( -0.201 -4.363 0.000) 4.368 4.589 ( -0.201 4.363 0.000) 4.368 5.213 ( -3.189 -0.931 0.000) 3.322 5.213 ( -3.189 0.931 0.000) 3.322 5.222 ( -0.430 -2.610 0.000) 2.646 5.222 ( -0.430 2.610 0.000) 2.646 5.744 ( 3.671 -5.215 0.000) 6.377 5.744 ( 3.671 5.215 0.000) 6.377 5.778 ( 1.599 -3.975 0.000) 4.284 5.778 ( 1.599 3.975 0.000) 4.284 ======================= Grid point 39 (23/96) ======================= q-point: ( 0.33 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.878 ( -1.383 -8.893 0.000) 9.000 1.878 ( -1.383 8.893 0.000) 9.000 2.071 ( -9.257 -7.616 0.000) 11.987 2.071 ( -9.257 7.616 0.000) 11.987 2.467 ( 3.597 -4.751 0.000) 5.959 2.467 ( 3.597 4.751 0.000) 5.959 2.481 ( 4.919 -7.820 0.000) 9.239 2.481 ( 4.919 7.820 0.000) 9.239 2.796 ( -1.329 -0.714 0.000) 1.509 2.796 ( -1.329 0.714 0.000) 1.509 2.859 ( -4.562 -2.397 0.000) 5.153 2.859 ( -4.562 2.397 0.000) 5.153 3.088 ( 1.665 -1.415 0.000) 2.185 3.088 ( 1.665 1.415 0.000) 2.185 3.131 ( 1.639 -5.184 0.000) 5.437 3.131 ( 1.639 5.184 0.000) 5.437 3.301 ( 4.756 -1.983 0.000) 5.153 3.301 ( 4.756 1.983 0.000) 5.153 3.395 ( 0.351 -8.746 0.000) 8.753 3.395 ( 0.351 8.746 0.000) 8.753 3.583 ( -2.405 -2.148 0.000) 3.225 3.583 ( -2.405 2.148 0.000) 3.225 3.629 ( -2.983 -1.584 0.000) 3.378 3.629 ( -2.983 1.584 0.000) 3.378 4.537 ( 1.801 -3.643 0.000) 4.064 4.537 ( 1.801 3.643 0.000) 4.064 4.581 ( -0.584 -4.561 0.000) 4.598 4.581 ( -0.584 4.561 0.000) 4.598 5.163 ( -1.042 -0.624 0.000) 1.215 5.163 ( -1.042 0.624 0.000) 1.215 5.203 ( -1.403 -2.207 0.000) 2.615 5.203 ( -1.403 2.207 0.000) 2.615 5.815 ( 2.637 -3.728 0.000) 4.567 5.815 ( 2.637 3.728 0.000) 4.567 5.818 ( 1.896 -3.270 0.000) 3.780 5.818 ( 1.896 3.270 0.000) 3.780 ======================= Grid point 41 (24/96) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.916 ( -4.978 -8.106 0.000) 9.513 1.916 ( 4.978 -8.106 0.000) 9.513 1.916 ( -4.978 8.106 0.000) 9.513 1.916 ( 4.978 8.106 0.000) 9.513 2.527 ( -0.927 -5.163 0.000) 5.246 2.527 ( 0.927 -5.163 0.000) 5.246 2.527 ( -0.927 5.163 0.000) 5.246 2.527 ( 0.927 5.163 0.000) 5.246 2.785 ( -1.327 -2.245 0.000) 2.608 2.785 ( 1.327 -2.245 0.000) 2.608 2.785 ( -1.327 2.245 0.000) 2.608 2.785 ( 1.327 2.245 0.000) 2.608 3.132 ( -1.494 -4.734 0.000) 4.965 3.132 ( 1.494 -4.734 0.000) 4.965 3.132 ( -1.494 4.734 0.000) 4.965 3.132 ( 1.494 4.734 0.000) 4.965 3.385 ( -2.127 -7.017 0.000) 7.332 3.385 ( 2.127 -7.017 0.000) 7.332 3.385 ( -2.127 7.017 0.000) 7.332 3.385 ( 2.127 7.017 0.000) 7.332 3.566 ( -1.668 -2.093 0.000) 2.677 3.566 ( 1.668 -2.093 0.000) 2.677 3.566 ( -1.668 2.093 0.000) 2.677 3.566 ( 1.668 2.093 0.000) 2.677 4.565 ( -0.994 -4.404 0.000) 4.515 4.565 ( 0.994 -4.404 0.000) 4.515 4.565 ( -0.994 4.404 0.000) 4.515 4.565 ( 0.994 4.404 0.000) 4.515 5.170 ( -1.404 -1.386 0.000) 1.973 5.170 ( 1.404 -1.386 0.000) 1.973 5.170 ( -1.404 1.386 0.000) 1.973 5.170 ( 1.404 1.386 0.000) 1.973 5.842 ( -0.082 -3.028 0.000) 3.029 5.842 ( 0.082 -3.028 0.000) 3.029 5.842 ( -0.082 3.028 0.000) 3.029 5.842 ( 0.082 3.028 0.000) 3.029 ======================= Grid point 77 (25/96) ======================= q-point: ( 0.00 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.418 ( 0.000 0.000 21.733) 21.733 0.485 ( 0.000 0.000 24.949) 24.949 0.658 ( 0.000 0.000 33.390) 33.390 1.946 ( 0.000 0.000 10.144) 10.144 2.056 ( 0.000 0.000 -11.604) 11.604 2.163 ( 0.000 0.000 -14.684) 14.684 2.385 ( 0.000 0.000 2.052) 2.052 2.498 ( 0.000 0.000 0.441) 0.441 2.589 ( 0.000 0.000 0.295) 0.295 2.758 ( 0.000 0.000 -1.531) 1.531 2.822 ( 0.000 0.000 12.948) 12.948 2.884 ( 0.000 0.000 -3.659) 3.659 3.043 ( 0.000 0.000 7.909) 7.909 3.073 ( 0.000 0.000 -4.353) 4.353 3.113 ( 0.000 0.000 0.800) 0.800 3.129 ( 0.000 0.000 -8.975) 8.975 3.264 ( 0.000 0.000 -3.504) 3.504 3.275 ( 0.000 0.000 -2.789) 2.789 3.358 ( 0.000 0.000 0.672) 0.672 3.434 ( 0.000 0.000 -3.838) 3.838 3.498 ( 0.000 0.000 0.301) 0.301 3.609 ( 0.000 0.000 0.690) 0.690 3.995 ( 0.000 0.000 2.693) 2.693 4.230 ( 0.000 0.000 -0.890) 0.890 4.416 ( 0.000 0.000 1.657) 1.657 4.680 ( 0.000 0.000 1.560) 1.560 4.926 ( 0.000 0.000 -10.381) 10.381 4.940 ( 0.000 0.000 0.822) 0.822 5.007 ( 0.000 0.000 -3.592) 3.592 5.056 ( 0.000 0.000 -1.021) 1.021 5.332 ( 0.000 0.000 0.449) 0.449 5.367 ( 0.000 0.000 6.805) 6.805 5.396 ( 0.000 0.000 -0.576) 0.576 5.580 ( 0.000 0.000 -2.548) 2.548 5.804 ( 0.000 0.000 7.413) 7.413 6.150 ( 0.000 0.000 -0.699) 0.699 ======================= Grid point 78 (26/96) ======================= q-point: ( 0.17 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.576 ( 15.558 0.000 12.744) 20.111 0.682 ( 16.003 0.000 17.352) 23.605 1.024 ( 26.242 0.000 21.121) 33.686 1.853 ( -8.067 0.000 11.501) 14.048 2.015 ( -5.474 0.000 -6.248) 8.307 2.055 ( -6.612 0.000 -14.368) 15.817 2.310 ( -3.689 0.000 -2.699) 4.571 2.564 ( 1.869 0.000 6.500) 6.763 2.570 ( -2.116 0.000 -1.203) 2.434 2.717 ( -6.031 0.000 3.285) 6.868 2.837 ( 5.702 0.000 -0.950) 5.781 2.952 ( 1.274 0.000 1.687) 2.114 2.986 ( -3.522 0.000 -4.050) 5.367 3.026 ( -6.259 0.000 -1.156) 6.365 3.050 ( 0.352 0.000 6.447) 6.457 3.071 ( 0.259 0.000 -2.142) 2.158 3.254 ( 2.681 0.000 -5.674) 6.275 3.340 ( -1.717 0.000 0.753) 1.875 3.359 ( -6.146 0.000 4.941) 7.886 3.400 ( -3.797 0.000 -0.494) 3.829 3.496 ( 6.372 0.000 -4.575) 7.844 3.634 ( -1.345 0.000 -3.831) 4.061 3.969 ( -4.233 0.000 1.920) 4.648 4.012 ( -2.525 0.000 2.962) 3.892 4.675 ( 5.282 0.000 -4.480) 6.925 4.805 ( 9.872 0.000 -8.287) 12.889 4.945 ( 0.481 0.000 -7.840) 7.854 4.956 ( 1.466 0.000 0.711) 1.630 5.039 ( 3.102 0.000 -5.320) 6.158 5.056 ( -0.022 0.000 -0.865) 0.866 5.330 ( -0.083 0.000 0.344) 0.354 5.387 ( -0.895 0.000 -0.532) 1.041 5.419 ( 3.975 0.000 6.317) 7.464 5.565 ( -1.363 0.000 1.762) 2.227 5.829 ( 2.045 0.000 6.322) 6.644 6.011 ( -6.308 0.000 5.487) 8.361 ======================= Grid point 79 (27/96) ======================= q-point: ( 0.33 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.936 ( 17.277 0.000 8.077) 19.072 1.058 ( 19.117 0.000 10.332) 21.730 1.468 ( 3.037 0.000 10.202) 10.645 1.755 ( 10.534 0.000 8.935) 13.813 1.795 ( -14.646 0.000 2.408) 14.843 1.983 ( 0.687 0.000 -7.730) 7.760 2.312 ( 3.189 0.000 -8.488) 9.068 2.440 ( -10.557 0.000 5.852) 12.070 2.502 ( -4.253 0.000 -4.429) 6.141 2.647 ( -3.504 0.000 -0.400) 3.527 2.846 ( -6.758 0.000 6.582) 9.434 2.939 ( -2.483 0.000 -1.241) 2.776 2.939 ( 3.692 0.000 0.371) 3.711 3.030 ( 1.742 0.000 -0.010) 1.742 3.035 ( -1.442 0.000 1.231) 1.896 3.116 ( 3.831 0.000 3.272) 5.038 3.176 ( -9.358 0.000 1.276) 9.444 3.288 ( -3.288 0.000 1.090) 3.464 3.306 ( 1.049 0.000 1.519) 1.846 3.373 ( 3.047 0.000 -4.777) 5.666 3.542 ( -1.216 0.000 -3.809) 3.999 3.601 ( -1.273 0.000 -4.260) 4.446 3.937 ( 1.143 0.000 -3.381) 3.569 3.997 ( -0.670 0.000 -1.066) 1.259 4.773 ( 4.509 0.000 -2.069) 4.961 4.901 ( -0.654 0.000 -5.027) 5.070 4.980 ( 4.015 0.000 -7.571) 8.570 4.994 ( 2.026 0.000 0.419) 2.069 5.052 ( -0.502 0.000 -0.467) 0.686 5.083 ( 0.393 0.000 -6.444) 6.456 5.331 ( 0.177 0.000 0.082) 0.195 5.363 ( -1.243 0.000 -0.407) 1.308 5.487 ( 2.157 0.000 7.557) 7.859 5.538 ( -0.952 0.000 7.659) 7.718 5.879 ( 2.702 0.000 3.173) 4.168 5.952 ( -0.833 0.000 1.124) 1.399 ======================= Grid point 80 (28/96) ======================= q-point: (-0.50 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.264 ( -14.226 0.000 8.627) 16.637 1.264 ( 14.226 0.000 8.627) 16.637 1.449 ( -18.161 0.000 6.257) 19.209 1.449 ( 18.161 0.000 6.257) 19.209 2.021 ( -4.707 0.000 -1.895) 5.074 2.021 ( 4.707 0.000 -1.895) 5.074 2.403 ( -4.978 0.000 -7.459) 8.967 2.403 ( 4.978 0.000 -7.459) 8.967 2.414 ( -13.668 0.000 4.570) 14.411 2.414 ( 13.668 0.000 4.570) 14.411 2.834 ( -4.793 0.000 3.436) 5.897 2.834 ( 4.793 0.000 3.436) 5.897 2.997 ( -2.193 0.000 1.433) 2.619 2.997 ( 2.193 0.000 1.433) 2.619 3.069 ( -2.599 0.000 2.561) 3.648 3.069 ( 2.599 0.000 2.561) 3.648 3.207 ( -4.421 0.000 1.940) 4.828 3.207 ( 4.421 0.000 1.940) 4.828 3.367 ( -3.452 0.000 -0.680) 3.518 3.367 ( 3.452 0.000 -0.680) 3.518 3.557 ( -2.711 0.000 -6.966) 7.475 3.557 ( 2.711 0.000 -6.966) 7.475 3.973 ( -1.682 0.000 -3.521) 3.902 3.973 ( 1.682 0.000 -3.521) 3.902 4.855 ( -3.216 0.000 -2.521) 4.086 4.855 ( 3.216 0.000 -2.521) 4.086 5.032 ( -1.451 0.000 0.007) 1.451 5.032 ( 1.451 0.000 0.007) 1.451 5.055 ( -2.788 0.000 -7.014) 7.548 5.055 ( 2.788 0.000 -7.014) 7.548 5.341 ( -0.824 0.000 -0.200) 0.848 5.341 ( 0.824 0.000 -0.200) 0.848 5.519 ( -1.152 0.000 8.818) 8.893 5.519 ( 1.152 0.000 8.818) 8.893 5.930 ( -1.794 0.000 0.622) 1.899 5.930 ( 1.794 0.000 0.622) 1.899 ======================= Grid point 84 (29/96) ======================= q-point: ( 0.00 0.10 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.501 ( 0.000 14.521 9.766) 17.500 0.640 ( 0.000 17.496 13.383) 22.027 1.140 ( 0.000 29.997 24.394) 38.664 1.954 ( 0.000 1.284 8.916) 9.008 2.075 ( 0.000 1.292 -13.758) 13.819 2.178 ( 0.000 1.490 -13.343) 13.426 2.471 ( 0.000 7.233 2.376) 7.613 2.516 ( 0.000 2.027 3.505) 4.049 2.661 ( 0.000 5.264 -0.328) 5.274 2.763 ( 0.000 1.013 -1.140) 1.525 2.809 ( 0.000 -1.081 10.839) 10.893 2.900 ( 0.000 1.562 -2.409) 2.871 3.001 ( 0.000 -5.488 0.243) 5.493 3.036 ( 0.000 -0.230 3.385) 3.392 3.068 ( 0.000 -1.488 -3.281) 3.603 3.162 ( 0.000 2.926 -5.053) 5.839 3.187 ( 0.000 -4.033 0.839) 4.119 3.244 ( 0.000 -2.708 -3.028) 4.063 3.312 ( 0.000 -0.538 2.476) 2.534 3.413 ( 0.000 -1.974 -3.050) 3.633 3.593 ( 0.000 -1.353 -0.140) 1.360 3.679 ( 0.000 7.427 -5.276) 9.110 3.929 ( 0.000 -5.792 0.999) 5.878 4.024 ( 0.000 -11.192 2.919) 11.566 4.439 ( 0.000 1.957 1.643) 2.555 4.676 ( 0.000 0.198 1.612) 1.624 4.850 ( 0.000 -7.068 -2.998) 7.678 4.971 ( 0.000 -3.428 -3.334) 4.782 5.022 ( 0.000 6.374 0.688) 6.411 5.127 ( 0.000 -0.248 1.383) 1.405 5.329 ( 0.000 5.322 -5.130) 7.392 5.373 ( 0.000 -2.256 -0.348) 2.283 5.553 ( 0.000 8.772 -0.149) 8.774 5.563 ( 0.000 -1.489 -1.528) 2.134 5.767 ( 0.000 -3.225 7.050) 7.753 6.094 ( 0.000 -3.190 -0.025) 3.190 ======================= Grid point 85 (30/96) ======================= q-point: ( 0.17 0.10 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.677 ( 14.343 10.085 7.439) 19.046 0.794 ( 13.309 12.969 11.219) 21.707 1.352 ( 17.924 24.727 18.294) 35.600 1.863 ( -8.004 1.411 9.442) 12.458 2.014 ( -5.352 0.692 -12.012) 13.168 2.139 ( -3.526 6.370 -8.465) 11.165 2.355 ( -5.937 3.628 -1.930) 7.221 2.559 ( 1.264 0.257 7.057) 7.174 2.654 ( -3.107 6.120 1.175) 6.963 2.726 ( -4.556 1.579 0.911) 4.907 2.846 ( 4.878 1.394 -0.897) 5.152 2.935 ( -0.059 -3.207 -1.843) 3.699 2.943 ( -2.689 -4.130 1.345) 5.108 2.976 ( -5.616 -1.049 1.379) 5.877 3.062 ( 1.132 0.413 -0.616) 1.353 3.074 ( 0.913 0.756 2.111) 2.420 3.203 ( -1.284 -4.230 5.426) 6.999 3.263 ( 3.191 0.743 -5.200) 6.147 3.375 ( -3.239 -0.999 -2.904) 4.464 3.457 ( 0.241 -0.539 -4.077) 4.120 3.590 ( 1.830 6.303 -1.696) 6.779 3.633 ( -3.123 0.676 -4.434) 5.466 3.897 ( -3.807 -6.174 1.008) 7.324 3.951 ( -1.182 -5.781 2.736) 6.504 4.573 ( 8.038 -6.277 -3.753) 10.867 4.712 ( 3.090 -1.385 1.521) 3.713 4.874 ( 1.599 -6.176 -4.108) 7.587 4.980 ( 0.812 -3.408 -2.770) 4.466 5.042 ( 1.485 4.811 0.484) 5.058 5.128 ( -0.135 -0.301 0.591) 0.677 5.307 ( -1.023 1.444 -1.205) 2.141 5.388 ( 0.373 0.225 0.082) 0.443 5.563 ( 0.951 4.767 0.805) 4.928 5.597 ( 2.713 4.620 -1.577) 5.585 5.797 ( 2.527 -2.831 5.466) 6.654 6.003 ( -5.815 -0.387 2.538) 6.356 ======================= Grid point 86 (31/96) ======================= q-point: ( 0.33 0.10 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.005 ( 15.840 6.310 5.465) 17.905 1.120 ( 16.609 6.771 9.752) 20.416 1.604 ( -7.462 9.318 8.065) 14.407 1.789 ( 3.017 5.552 0.607) 6.347 1.904 ( 2.409 9.033 8.436) 12.592 2.032 ( -1.646 5.163 -4.865) 7.282 2.334 ( 1.396 1.014 -7.649) 7.842 2.460 ( -7.241 2.484 4.184) 8.724 2.592 ( -4.309 7.594 -5.060) 10.092 2.640 ( -2.909 -0.607 -0.336) 2.990 2.817 ( -6.209 -2.075 5.635) 8.638 2.891 ( -0.899 -2.466 -1.262) 2.912 2.938 ( 2.146 -2.365 2.205) 3.881 3.032 ( 4.400 0.565 -0.439) 4.457 3.057 ( -0.879 -1.037 1.326) 1.899 3.102 ( -0.544 1.479 6.414) 6.605 3.190 ( 0.359 -1.745 0.954) 2.021 3.203 ( -8.294 2.005 1.909) 8.744 3.374 ( 1.960 1.064 -6.589) 6.956 3.398 ( 0.708 1.731 -3.131) 3.647 3.577 ( -3.635 1.868 -3.978) 5.703 3.586 ( -2.119 -0.908 -2.896) 3.701 3.886 ( 2.322 -4.515 -2.519) 5.668 3.947 ( -0.164 -4.673 -0.536) 4.707 4.708 ( 4.900 -6.754 -4.232) 9.356 4.771 ( 1.890 -4.407 -0.037) 4.795 4.907 ( 1.848 -5.029 -5.177) 7.450 4.988 ( -0.543 -4.974 -3.508) 6.111 5.071 ( 1.261 3.012 0.326) 3.281 5.115 ( -0.974 -0.024 -0.502) 1.097 5.306 ( 0.935 0.423 3.191) 3.352 5.375 ( -1.450 0.501 2.644) 3.057 5.590 ( 1.591 6.146 2.072) 6.678 5.639 ( 0.614 7.370 1.286) 7.506 5.853 ( 2.654 -2.253 2.589) 4.338 5.927 ( -1.554 -1.554 0.791) 2.336 ======================= Grid point 87 (32/96) ======================= q-point: (-0.50 0.10 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.289 ( -9.160 3.023 7.716) 12.352 1.289 ( 9.160 3.023 7.716) 12.352 1.548 ( -12.580 8.130 4.854) 15.745 1.548 ( 12.580 8.130 4.854) 15.745 2.071 ( -4.315 4.628 -1.070) 6.417 2.071 ( 4.315 4.628 -1.070) 6.417 2.405 ( -9.606 2.430 -2.502) 10.220 2.405 ( 9.606 2.430 -2.502) 10.220 2.512 ( -4.783 6.266 -1.460) 8.017 2.512 ( 4.783 6.266 -1.460) 8.017 2.814 ( -4.896 -1.361 2.744) 5.775 2.814 ( 4.896 -1.361 2.744) 5.775 2.981 ( -2.368 -1.992 3.109) 4.386 2.981 ( 2.368 -1.992 3.109) 4.386 3.102 ( -1.569 2.028 3.810) 4.592 3.102 ( 1.569 2.028 3.810) 4.592 3.156 ( -3.566 -1.035 0.647) 3.770 3.156 ( 3.566 -1.035 0.647) 3.770 3.416 ( -3.230 2.450 -2.889) 4.978 3.416 ( 3.230 2.450 -2.889) 4.978 3.539 ( -2.126 -1.605 -5.722) 6.311 3.539 ( 2.126 -1.605 -5.722) 6.311 3.931 ( -1.523 -3.877 -2.687) 4.957 3.931 ( 1.523 -3.877 -2.687) 4.957 4.775 ( -1.568 -5.484 -2.260) 6.136 4.775 ( 1.568 -5.484 -2.260) 6.136 4.954 ( -2.376 -5.747 -4.914) 7.926 4.954 ( 2.376 -5.747 -4.914) 7.926 5.095 ( -1.002 1.426 -0.058) 1.744 5.095 ( 1.002 1.426 -0.058) 1.744 5.338 ( -1.908 0.634 4.159) 4.620 5.338 ( 1.908 0.634 4.159) 4.620 5.625 ( -1.533 7.365 2.899) 8.062 5.625 ( 1.533 7.365 2.899) 8.062 5.901 ( -1.694 -2.273 0.193) 2.841 5.901 ( 1.694 -2.273 0.193) 2.841 ======================= Grid point 91 (33/96) ======================= q-point: ( 0.00 0.20 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.923 ( 0.000 22.574 -4.868) 23.092 1.048 ( 0.000 20.461 6.697) 21.530 1.755 ( 0.000 24.780 20.947) 32.447 2.035 ( 0.000 9.400 4.002) 10.217 2.090 ( 0.000 0.106 -15.560) 15.561 2.223 ( 0.000 2.765 -9.948) 10.325 2.563 ( 0.000 1.185 7.557) 7.649 2.651 ( 0.000 8.872 2.255) 9.154 2.728 ( 0.000 1.442 0.625) 1.571 2.786 ( 0.000 -0.715 2.773) 2.864 2.820 ( 0.000 3.115 -1.230) 3.349 2.919 ( 0.000 -2.578 2.714) 3.743 2.963 ( 0.000 4.225 0.021) 4.225 3.031 ( 0.000 -1.937 -3.489) 3.991 3.033 ( 0.000 -0.926 -4.246) 4.346 3.082 ( 0.000 -6.221 3.342) 7.062 3.170 ( 0.000 -1.957 -2.883) 3.484 3.265 ( 0.000 5.186 -1.999) 5.558 3.312 ( 0.000 0.299 2.621) 2.638 3.364 ( 0.000 -1.767 2.094) 2.740 3.567 ( 0.000 -0.732 -3.125) 3.209 3.776 ( 0.000 -0.587 -2.260) 2.335 3.782 ( 0.000 -7.575 -1.780) 7.781 3.831 ( 0.000 -4.724 -2.469) 5.331 4.485 ( 0.000 2.076 1.545) 2.588 4.668 ( 0.000 -8.622 3.571) 9.333 4.693 ( 0.000 1.053 0.985) 1.442 4.866 ( 0.000 -6.314 -1.742) 6.550 5.143 ( 0.000 3.957 -0.606) 4.003 5.161 ( 0.000 2.768 -2.253) 3.569 5.311 ( 0.000 -3.188 0.793) 3.285 5.377 ( 0.000 -0.270 -2.209) 2.225 5.527 ( 0.000 -1.546 0.335) 1.582 5.698 ( 0.000 -2.583 6.493) 6.988 5.710 ( 0.000 5.930 -1.479) 6.112 6.036 ( 0.000 -2.706 -1.351) 3.024 ======================= Grid point 92 (34/96) ======================= q-point: ( 0.17 0.20 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.988 ( 6.627 17.889 -0.579) 19.086 1.143 ( 8.179 18.976 5.234) 21.316 1.854 ( 4.728 12.033 12.105) 17.711 1.981 ( -1.026 19.217 6.141) 20.201 2.048 ( -2.980 2.721 -9.672) 10.480 2.257 ( 2.927 3.624 -9.388) 10.481 2.446 ( -12.259 5.071 3.773) 13.793 2.569 ( -0.700 0.379 6.755) 6.802 2.718 ( -3.833 0.884 2.194) 4.504 2.834 ( -2.111 -1.940 -2.868) 4.056 2.840 ( 0.110 3.923 0.180) 3.928 2.871 ( -4.410 -2.208 -2.347) 5.461 2.922 ( 4.335 3.658 -1.376) 5.837 2.964 ( -6.712 0.395 2.926) 7.333 3.051 ( 0.216 -1.737 2.780) 3.285 3.092 ( 2.337 0.006 -1.110) 2.588 3.142 ( 1.556 -1.230 2.087) 2.879 3.272 ( 4.400 -0.207 -4.305) 6.159 3.367 ( -0.086 0.867 2.049) 2.226 3.450 ( 1.664 1.413 -5.999) 6.384 3.611 ( 2.161 -1.000 -2.420) 3.395 3.703 ( -4.682 0.890 -2.693) 5.474 3.753 ( -2.728 -6.448 -0.602) 7.027 3.799 ( -0.805 -6.626 0.316) 6.682 4.512 ( 2.623 -0.657 -0.418) 2.736 4.676 ( 0.970 -5.272 2.079) 5.750 4.742 ( 3.425 -2.484 0.983) 4.344 4.867 ( 0.066 -6.484 -1.338) 6.621 5.136 ( -1.411 2.899 -1.940) 3.762 5.143 ( -0.966 1.348 -0.875) 1.875 5.305 ( 0.049 -1.199 1.062) 1.603 5.372 ( -0.355 -1.681 2.036) 2.663 5.583 ( 4.408 -0.394 -0.985) 4.534 5.727 ( 1.770 2.441 2.145) 3.700 5.738 ( 3.084 0.717 1.125) 3.361 5.995 ( -3.346 -0.741 -0.746) 3.507 ======================= Grid point 93 (35/96) ======================= q-point: ( 0.33 0.20 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.187 ( 11.530 10.774 2.412) 15.964 1.338 ( 9.079 13.194 7.158) 17.543 1.766 ( -6.737 7.287 2.107) 10.145 1.931 ( -6.145 6.618 -4.266) 9.988 2.176 ( -5.642 7.161 2.393) 9.426 2.214 ( 9.128 18.211 9.017) 22.277 2.340 ( 1.318 0.703 -5.465) 5.666 2.532 ( -0.907 3.262 2.010) 3.938 2.627 ( -2.356 -0.012 -1.747) 2.933 2.731 ( -6.529 0.909 -4.209) 7.821 2.785 ( -3.064 -0.177 -0.366) 3.091 2.850 ( -1.497 0.541 0.423) 1.647 2.887 ( 1.803 -0.634 4.193) 4.608 3.043 ( 0.951 1.368 0.996) 1.941 3.069 ( 3.818 -0.790 3.964) 5.560 3.100 ( 0.183 1.762 1.974) 2.652 3.206 ( -1.255 1.532 0.448) 2.030 3.291 ( -0.946 4.796 -1.231) 5.041 3.396 ( -0.933 2.514 -3.296) 4.249 3.397 ( 1.100 -2.099 -4.968) 5.504 3.547 ( -4.376 -2.657 -5.250) 7.333 3.599 ( -5.553 -0.278 -1.915) 5.881 3.793 ( 3.006 -3.142 -0.703) 4.405 3.812 ( 1.675 -7.771 1.021) 8.015 4.582 ( 3.720 -4.505 -2.446) 6.334 4.690 ( -0.260 -5.359 -0.239) 5.370 4.805 ( 2.395 -3.708 -0.204) 4.419 4.863 ( -0.511 -5.658 -0.998) 5.768 5.104 ( -0.970 0.233 -1.449) 1.759 5.120 ( -1.216 0.638 -0.166) 1.383 5.322 ( 1.303 -0.032 3.282) 3.532 5.363 ( -0.531 -1.588 4.365) 4.675 5.675 ( 4.033 1.488 -0.468) 4.324 5.758 ( 0.733 2.778 1.370) 3.183 5.812 ( 3.521 0.055 -0.429) 3.547 5.925 ( -2.943 1.187 -0.602) 3.230 ======================= Grid point 94 (36/96) ======================= q-point: (-0.50 0.20 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.396 ( -6.024 6.945 5.922) 10.936 1.396 ( 6.024 6.945 5.922) 10.936 1.751 ( -7.634 11.056 1.628) 13.534 1.751 ( 7.634 11.056 1.628) 13.534 2.175 ( -5.917 3.923 0.328) 7.107 2.175 ( 5.917 3.923 0.328) 7.107 2.515 ( -9.189 7.275 -4.205) 12.452 2.515 ( 9.189 7.275 -4.205) 12.452 2.610 ( -5.110 2.247 -0.925) 5.658 2.610 ( 5.110 2.247 -0.925) 5.658 2.799 ( -3.886 0.192 1.006) 4.018 2.799 ( 3.886 0.192 1.006) 4.018 2.957 ( -5.644 1.407 5.358) 7.909 2.957 ( 5.644 1.407 5.358) 7.909 3.104 ( -2.677 -0.361 3.490) 4.414 3.104 ( 2.677 -0.361 3.490) 4.414 3.230 ( -6.423 5.427 -1.210) 8.496 3.230 ( 6.423 5.427 -1.210) 8.496 3.424 ( -5.461 -1.787 -6.552) 8.714 3.424 ( 5.461 -1.787 -6.552) 8.714 3.505 ( -3.761 -1.202 -1.664) 4.285 3.505 ( 3.761 -1.202 -1.664) 4.285 3.829 ( -0.551 -5.168 -0.517) 5.223 3.829 ( 0.551 -5.168 -0.517) 5.223 4.654 ( -2.957 -6.100 -2.336) 7.170 4.654 ( 2.957 -6.100 -2.336) 7.170 4.844 ( -1.415 -4.293 -0.856) 4.600 4.844 ( 1.415 -4.293 -0.856) 4.600 5.101 ( -0.514 -0.203 -0.189) 0.584 5.101 ( 0.514 -0.203 -0.189) 0.584 5.348 ( -1.033 -0.591 4.417) 4.575 5.348 ( 1.033 -0.591 4.417) 4.575 5.742 ( -2.240 2.704 0.957) 3.639 5.742 ( 2.240 2.704 0.957) 3.639 5.874 ( -2.406 0.671 -1.180) 2.762 5.874 ( 2.406 0.671 -1.180) 2.762 ======================= Grid point 98 (37/96) ======================= q-point: ( 0.00 0.30 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.390 ( 0.000 21.435 -8.871) 23.199 1.472 ( 0.000 19.655 2.785) 19.851 2.012 ( 0.000 6.500 14.082) 15.510 2.090 ( 0.000 0.260 -12.089) 12.092 2.271 ( 0.000 2.317 -8.070) 8.396 2.484 ( 0.000 24.505 6.518) 25.357 2.533 ( 0.000 -3.658 8.719) 9.455 2.723 ( 0.000 -1.120 -4.761) 4.891 2.749 ( 0.000 0.313 1.853) 1.879 2.845 ( 0.000 3.296 -1.002) 3.445 2.858 ( 0.000 -0.419 -4.578) 4.597 2.883 ( 0.000 -2.391 10.202) 10.478 2.922 ( 0.000 -6.338 -6.971) 9.422 2.954 ( 0.000 -3.286 1.119) 3.471 3.009 ( 0.000 1.699 -2.317) 2.873 3.068 ( 0.000 2.891 1.429) 3.225 3.190 ( 0.000 2.775 -6.200) 6.793 3.282 ( 0.000 -1.176 5.804) 5.922 3.315 ( 0.000 -0.236 4.851) 4.856 3.435 ( 0.000 4.765 5.406) 7.206 3.583 ( 0.000 3.036 -5.828) 6.571 3.636 ( 0.000 -5.654 -3.896) 6.866 3.663 ( 0.000 -4.416 -5.601) 7.133 3.825 ( 0.000 -1.317 1.449) 1.958 4.509 ( 0.000 0.006 1.748) 1.748 4.535 ( 0.000 -3.537 3.252) 4.805 4.701 ( 0.000 -0.595 -0.455) 0.749 4.721 ( 0.000 -7.189 -0.497) 7.206 5.170 ( 0.000 -0.615 -1.992) 2.085 5.211 ( 0.000 1.497 -3.867) 4.147 5.252 ( 0.000 -2.153 1.900) 2.871 5.348 ( 0.000 -1.970 -0.229) 1.984 5.524 ( 0.000 1.364 0.110) 1.369 5.680 ( 0.000 1.011 6.734) 6.809 5.787 ( 0.000 1.118 -3.058) 3.256 5.972 ( 0.000 -3.392 -0.021) 3.392 ======================= Grid point 99 (38/96) ======================= q-point: ( 0.17 0.30 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.370 ( 0.415 17.838 -2.897) 18.076 1.555 ( 5.454 19.948 1.028) 20.706 1.962 ( -3.010 3.530 0.262) 4.647 2.121 ( -0.039 4.748 -3.355) 5.813 2.287 ( 2.290 0.629 -4.148) 4.780 2.446 ( -3.833 5.725 8.964) 11.306 2.556 ( -6.038 11.043 3.317) 13.016 2.593 ( 0.242 5.574 3.139) 6.402 2.707 ( -3.070 -1.311 -3.501) 4.838 2.764 ( -2.236 -3.209 -0.816) 3.996 2.848 ( -3.990 2.474 1.149) 4.833 2.886 ( -4.659 -3.572 0.384) 5.884 2.953 ( 3.331 1.293 -1.688) 3.952 2.995 ( -1.643 -2.410 -0.122) 2.919 3.034 ( 3.185 2.755 -3.381) 5.400 3.063 ( 4.791 -1.854 -1.105) 5.254 3.165 ( 0.949 3.334 1.350) 3.720 3.298 ( 3.251 2.933 0.317) 4.390 3.396 ( 1.043 1.599 4.132) 4.552 3.518 ( 5.197 -6.029 3.353) 8.637 3.543 ( -2.089 3.312 -5.214) 6.521 3.602 ( -3.020 -4.865 -3.406) 6.663 3.670 ( -0.702 -0.484 -3.010) 3.128 3.770 ( -3.412 -0.699 0.241) 3.492 4.503 ( -0.023 -0.587 0.814) 1.004 4.563 ( 1.568 -3.772 3.051) 5.099 4.702 ( 0.099 -4.447 -1.066) 4.574 4.743 ( 1.927 -3.765 0.620) 4.275 5.148 ( -1.940 -0.127 -2.133) 2.886 5.181 ( -2.235 1.134 -2.418) 3.483 5.256 ( 0.328 -2.841 1.966) 3.470 5.337 ( -0.619 -1.937 1.095) 2.309 5.587 ( 5.002 1.183 -0.421) 5.158 5.714 ( 2.786 0.710 5.217) 5.957 5.806 ( 1.738 1.225 -2.844) 3.551 5.964 ( -0.790 -2.250 -0.140) 2.389 ======================= Grid point 100 (39/96) ======================= q-point: ( 0.33 0.30 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.435 ( 5.627 12.479 1.491) 13.770 1.629 ( 0.289 13.523 4.562) 14.275 1.936 ( 1.303 9.096 -3.419) 9.804 2.083 ( -2.648 7.740 -2.423) 8.532 2.241 ( -7.994 -0.670 3.908) 8.923 2.341 ( -3.993 0.857 1.925) 4.515 2.491 ( 1.769 1.080 -1.272) 2.432 2.637 ( -0.728 2.968 -2.259) 3.800 2.658 ( -1.420 3.493 -0.843) 3.864 2.718 ( -3.367 0.257 -3.741) 5.040 2.789 ( 3.650 9.039 2.540) 10.074 2.857 ( 0.518 -0.573 2.588) 2.701 2.950 ( -1.040 2.992 0.884) 3.289 3.020 ( 2.889 -1.851 2.171) 4.060 3.097 ( -0.448 2.261 0.382) 2.337 3.128 ( 4.250 -1.647 -6.604) 8.024 3.241 ( 3.853 1.451 1.604) 4.418 3.348 ( -1.532 -0.570 -0.237) 1.652 3.367 ( -0.686 3.034 -2.797) 4.183 3.473 ( -4.947 -3.076 -2.260) 6.249 3.498 ( -3.290 5.031 -0.903) 6.079 3.588 ( -2.069 -1.764 -0.240) 2.730 3.660 ( 2.729 -4.290 1.740) 5.374 3.757 ( 0.676 -1.289 0.526) 1.548 4.511 ( 0.862 -2.176 -0.408) 2.376 4.573 ( -0.829 -4.717 1.197) 4.936 4.719 ( 1.729 -4.461 -0.184) 4.787 4.776 ( 0.613 -3.674 1.283) 3.940 5.111 ( -1.170 0.743 -2.117) 2.530 5.134 ( -1.983 0.736 -1.424) 2.550 5.272 ( 1.240 -3.860 2.703) 4.873 5.324 ( -0.795 -2.498 2.552) 3.659 5.695 ( 4.746 1.141 -0.118) 4.883 5.767 ( 1.671 0.484 2.906) 3.387 5.853 ( 2.568 1.238 -2.339) 3.688 5.940 ( -1.454 -0.249 -0.617) 1.599 ======================= Grid point 101 (40/96) ======================= q-point: (-0.50 0.30 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.566 ( -5.663 8.995 4.380) 11.496 1.566 ( 5.663 8.995 4.380) 11.496 1.997 ( -4.513 11.427 -0.996) 12.326 1.997 ( 4.513 11.427 -0.996) 12.326 2.218 ( -5.577 0.843 2.142) 6.034 2.218 ( 5.577 0.843 2.142) 6.034 2.573 ( -4.628 -1.233 -2.835) 5.566 2.573 ( 4.628 -1.233 -2.835) 5.566 2.665 ( -2.653 2.113 -5.878) 6.786 2.665 ( 2.653 2.113 -5.878) 6.786 2.846 ( -1.990 3.165 1.516) 4.034 2.846 ( 1.990 3.165 1.516) 4.034 3.035 ( -5.173 4.509 6.070) 9.162 3.035 ( 5.173 4.509 6.070) 9.162 3.108 ( -5.242 1.905 0.653) 5.615 3.108 ( 5.242 1.905 0.653) 5.615 3.288 ( -2.784 -1.980 -6.038) 6.938 3.288 ( 2.784 -1.980 -6.038) 6.938 3.397 ( -2.382 0.641 -3.253) 4.082 3.397 ( 2.382 0.641 -3.253) 4.082 3.507 ( -3.868 2.391 1.855) 4.911 3.507 ( 3.868 2.391 1.855) 4.911 3.736 ( -2.908 -3.736 1.692) 5.028 3.736 ( 2.908 -3.736 1.692) 5.028 4.540 ( -1.846 -4.051 -0.432) 4.473 4.540 ( 1.846 -4.051 -0.432) 4.473 4.761 ( -1.803 -4.046 0.944) 4.529 4.761 ( 1.803 -4.046 0.944) 4.529 5.106 ( -0.624 0.778 -1.634) 1.914 5.106 ( 0.624 0.778 -1.634) 1.914 5.301 ( -1.368 -3.482 3.030) 4.814 5.301 ( 1.368 -3.482 3.030) 4.814 5.766 ( -1.867 0.891 1.121) 2.353 5.766 ( 1.867 0.891 1.121) 2.353 5.903 ( -2.145 0.846 -1.479) 2.739 5.903 ( 2.145 0.846 -1.479) 2.739 ======================= Grid point 105 (41/96) ======================= q-point: ( 0.00 0.40 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.792 ( 0.000 16.057 -8.491) 18.163 1.853 ( 0.000 16.006 -1.807) 16.108 2.106 ( 0.000 1.193 -3.745) 3.930 2.162 ( 0.000 8.472 10.071) 13.161 2.284 ( 0.000 -1.318 -6.323) 6.459 2.440 ( 0.000 -4.484 7.967) 9.142 2.603 ( 0.000 -8.060 3.593) 8.825 2.679 ( 0.000 -10.489 -6.113) 12.140 2.767 ( 0.000 -0.692 -0.903) 1.137 2.807 ( 0.000 0.764 -3.378) 3.463 2.839 ( 0.000 -1.218 -4.080) 4.258 2.879 ( 0.000 -0.840 -7.572) 7.618 2.885 ( 0.000 3.665 4.013) 5.435 3.034 ( 0.000 10.554 0.547) 10.568 3.067 ( 0.000 -3.153 2.007) 3.737 3.157 ( 0.000 11.738 3.339) 12.204 3.237 ( 0.000 0.959 -3.147) 3.290 3.276 ( 0.000 0.040 7.806) 7.806 3.307 ( 0.000 -0.038 5.184) 5.184 3.473 ( 0.000 -0.075 1.973) 1.975 3.575 ( 0.000 -0.253 -4.980) 4.987 3.618 ( 0.000 -0.658 -4.052) 4.105 3.666 ( 0.000 2.800 -0.214) 2.808 3.757 ( 0.000 -4.403 3.268) 5.483 4.490 ( 0.000 -1.199 2.098) 2.416 4.520 ( 0.000 1.535 0.780) 1.722 4.581 ( 0.000 -5.638 0.807) 5.696 4.662 ( 0.000 -3.072 -1.079) 3.256 5.154 ( 0.000 -0.157 -2.754) 2.759 5.212 ( 0.000 -1.292 -4.426) 4.611 5.241 ( 0.000 1.002 1.221) 1.580 5.310 ( 0.000 -1.604 0.538) 1.692 5.572 ( 0.000 3.195 -0.535) 3.239 5.733 ( 0.000 3.662 5.525) 6.628 5.756 ( 0.000 -3.712 -3.788) 5.304 5.898 ( 0.000 -3.630 2.488) 4.401 ======================= Grid point 106 (42/96) ======================= q-point: ( 0.17 0.40 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.711 ( -3.241 14.409 -2.305) 14.948 1.958 ( 1.530 17.562 -0.479) 17.635 2.016 ( -0.210 1.648 -4.976) 5.246 2.225 ( 0.527 3.599 1.914) 4.110 2.285 ( -0.678 -0.708 1.897) 2.136 2.398 ( -1.927 -2.295 4.140) 5.111 2.556 ( -8.563 -5.132 -2.712) 10.345 2.595 ( -0.509 -7.260 1.509) 7.432 2.730 ( -0.354 1.782 -3.192) 3.673 2.799 ( -1.512 -2.734 -3.503) 4.694 2.851 ( 0.332 1.160 -1.596) 2.001 2.921 ( 3.879 -2.477 -5.932) 7.508 2.956 ( 0.284 0.204 -0.871) 0.938 2.985 ( -2.767 2.375 -0.462) 3.676 3.084 ( 3.497 7.678 0.494) 8.451 3.147 ( -1.051 9.643 1.722) 9.852 3.231 ( -0.113 1.226 1.041) 1.612 3.316 ( 4.201 -2.699 6.670) 8.332 3.356 ( 2.410 -3.593 4.855) 6.503 3.451 ( -1.227 1.190 1.035) 1.998 3.535 ( -2.117 1.252 -5.344) 5.883 3.649 ( -0.363 2.454 1.381) 2.840 3.679 ( 0.692 -0.139 -1.971) 2.093 3.722 ( -1.715 -3.074 1.733) 3.924 4.501 ( 0.518 -0.458 1.760) 1.890 4.521 ( 0.007 1.013 0.927) 1.373 4.591 ( 1.228 -4.908 0.594) 5.094 4.673 ( 0.854 -3.924 -0.497) 4.046 5.151 ( -0.192 0.543 -2.352) 2.422 5.188 ( -2.113 -0.154 -2.624) 3.372 5.221 ( -1.687 -0.350 0.819) 1.907 5.287 ( -1.390 -2.566 0.529) 2.966 5.630 ( 4.654 2.855 -0.835) 5.523 5.757 ( 1.998 3.087 4.614) 5.900 5.784 ( 2.436 -2.953 -3.255) 5.025 5.905 ( 0.540 -3.223 1.945) 3.803 ======================= Grid point 107 (43/96) ======================= q-point: ( 0.33 0.40 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.692 ( 1.514 11.715 1.932) 11.970 1.864 ( -5.232 8.312 1.824) 9.990 2.103 ( -0.114 2.419 3.192) 4.007 2.181 ( -4.316 -2.262 -0.234) 4.878 2.227 ( 1.136 5.750 -2.701) 6.454 2.376 ( -1.996 3.902 2.815) 5.209 2.479 ( 1.901 -0.671 -4.152) 4.616 2.597 ( -0.250 -3.596 -1.929) 4.089 2.708 ( -2.461 1.280 -5.610) 6.258 2.751 ( -1.975 2.353 -2.560) 3.999 2.827 ( -1.980 0.083 0.294) 2.003 2.916 ( -0.560 -1.014 0.995) 1.527 2.981 ( 1.597 -2.534 -4.788) 5.648 3.037 ( 4.449 -4.983 -7.439) 9.998 3.107 ( -2.155 0.376 -1.806) 2.836 3.165 ( 3.267 11.978 3.963) 13.033 3.232 ( 0.066 -1.048 -0.321) 1.098 3.356 ( 0.427 0.447 5.121) 5.158 3.414 ( 0.798 0.368 -1.224) 1.507 3.470 ( 1.529 -0.039 5.663) 5.866 3.502 ( 0.385 2.077 -1.822) 2.790 3.592 ( -1.003 1.286 1.784) 2.417 3.659 ( -2.941 0.770 0.729) 3.127 3.718 ( -0.665 -2.289 2.393) 3.378 4.503 ( -0.046 1.091 0.741) 1.320 4.518 ( -0.394 0.174 0.943) 1.037 4.630 ( 2.133 -4.136 0.528) 4.684 4.684 ( -0.018 -4.906 0.457) 4.928 5.139 ( -1.171 1.540 -1.851) 2.678 5.149 ( -1.232 0.901 -1.392) 2.066 5.200 ( 0.264 -2.631 1.234) 2.918 5.260 ( -1.468 -3.315 0.615) 3.677 5.730 ( 4.401 2.255 -0.345) 4.957 5.797 ( 1.318 2.220 2.741) 3.766 5.843 ( 2.881 -1.950 -2.109) 4.068 5.912 ( -0.157 -2.311 0.686) 2.416 ======================= Grid point 108 (44/96) ======================= q-point: (-0.50 0.40 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.762 ( -4.599 9.513 3.615) 11.168 1.762 ( 4.599 9.513 3.615) 11.168 2.088 ( -2.000 -3.707 2.891) 5.109 2.088 ( 2.000 -3.707 2.891) 5.109 2.325 ( -4.116 9.586 -1.880) 10.600 2.325 ( 4.116 9.586 -1.880) 10.600 2.541 ( -4.008 -1.635 -3.920) 5.840 2.541 ( 4.008 -1.635 -3.920) 5.840 2.704 ( -2.131 2.654 -5.196) 6.212 2.704 ( 2.131 2.654 -5.196) 6.212 2.853 ( -3.689 -1.883 1.053) 4.274 2.853 ( 3.689 -1.883 1.053) 4.274 3.046 ( -3.636 -1.536 -1.175) 4.118 3.046 ( 3.636 -1.536 -1.175) 4.118 3.137 ( -4.565 -5.067 -7.889) 10.429 3.137 ( 4.565 -5.067 -7.889) 10.429 3.304 ( -5.267 7.485 4.508) 10.203 3.304 ( 5.267 7.485 4.508) 10.203 3.436 ( -1.925 2.857 0.612) 3.499 3.436 ( 1.925 2.857 0.612) 3.499 3.569 ( -4.520 1.817 1.882) 5.222 3.569 ( 4.520 1.817 1.882) 5.222 3.663 ( -4.343 -3.174 3.983) 6.693 3.663 ( 4.343 -3.174 3.983) 6.693 4.507 ( -0.499 1.028 0.662) 1.321 4.507 ( 0.499 1.028 0.662) 1.321 4.668 ( -1.436 -4.768 0.574) 5.012 4.668 ( 1.436 -4.768 0.574) 5.012 5.130 ( -0.432 1.430 -1.528) 2.137 5.130 ( 0.432 1.430 -1.528) 2.137 5.225 ( -1.735 -3.402 1.197) 4.002 5.225 ( 1.735 -3.402 1.197) 4.002 5.795 ( -1.628 1.915 0.956) 2.689 5.795 ( 1.628 1.915 0.956) 2.689 5.893 ( -1.736 -1.704 -0.734) 2.541 5.893 ( 1.736 -1.704 -0.734) 2.541 ======================= Grid point 112 (45/96) ======================= q-point: ( 0.00 -0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.012 ( 0.000 -3.757 -5.308) 6.503 2.012 ( 0.000 3.757 -5.308) 6.503 2.194 ( 0.000 -7.513 -1.434) 7.649 2.194 ( 0.000 7.513 -1.434) 7.649 2.359 ( 0.000 -6.814 5.448) 8.724 2.359 ( 0.000 6.814 5.448) 8.724 2.476 ( 0.000 -2.162 0.149) 2.167 2.476 ( 0.000 2.162 0.149) 2.167 2.785 ( 0.000 -1.848 -1.231) 2.220 2.785 ( 0.000 1.848 -1.231) 2.220 2.850 ( 0.000 -1.801 -9.281) 9.455 2.850 ( 0.000 1.801 -9.281) 9.455 2.971 ( 0.000 -4.988 4.356) 6.622 2.971 ( 0.000 4.988 4.356) 6.622 3.183 ( 0.000 -4.659 -1.853) 5.014 3.183 ( 0.000 4.659 -1.853) 5.014 3.298 ( 0.000 -0.453 3.972) 3.998 3.298 ( 0.000 0.453 3.972) 3.998 3.410 ( 0.000 -7.554 4.141) 8.615 3.410 ( 0.000 7.554 4.141) 8.615 3.599 ( 0.000 -1.639 -3.919) 4.248 3.599 ( 0.000 1.639 -3.919) 4.248 3.689 ( 0.000 -1.183 3.005) 3.229 3.689 ( 0.000 1.183 3.005) 3.229 4.492 ( 0.000 -1.969 1.693) 2.597 4.492 ( 0.000 1.969 1.693) 2.597 4.586 ( 0.000 -3.706 -0.480) 3.737 4.586 ( 0.000 3.706 -0.480) 3.737 5.174 ( 0.000 -1.809 -3.841) 4.245 5.174 ( 0.000 1.809 -3.841) 4.245 5.275 ( 0.000 -1.821 0.643) 1.931 5.275 ( 0.000 1.821 0.643) 1.931 5.659 ( 0.000 -4.888 -1.996) 5.280 5.659 ( 0.000 4.888 -1.996) 5.280 5.817 ( 0.000 -4.115 3.816) 5.612 5.817 ( 0.000 4.115 3.816) 5.612 ======================= Grid point 114 (46/96) ======================= q-point: ( 0.17 -0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.951 ( -3.951 -7.737 -1.369) 8.795 1.951 ( -3.951 7.737 -1.369) 8.795 2.242 ( 0.676 -1.072 -0.742) 1.469 2.242 ( 0.676 1.072 -0.742) 1.469 2.321 ( -2.542 -12.069 -0.923) 12.369 2.321 ( -2.542 12.069 -0.923) 12.369 2.471 ( 1.387 -5.360 3.557) 6.581 2.471 ( 1.387 5.360 3.557) 6.581 2.762 ( -1.255 -1.784 -4.095) 4.640 2.762 ( -1.255 1.784 -4.095) 4.640 2.871 ( 1.490 -2.210 -7.527) 7.985 2.871 ( 1.490 2.210 -7.527) 7.985 2.983 ( -0.912 -1.270 1.526) 2.185 2.983 ( -0.912 1.270 1.526) 2.185 3.170 ( -0.784 -3.661 -0.476) 3.774 3.170 ( -0.784 3.661 -0.476) 3.774 3.303 ( 1.564 -1.906 4.078) 4.765 3.303 ( 1.564 1.906 4.078) 4.765 3.406 ( -0.080 -7.048 3.865) 8.038 3.406 ( -0.080 7.048 3.865) 8.038 3.609 ( -0.406 -4.686 -2.290) 5.231 3.609 ( -0.406 4.686 -2.290) 5.231 3.684 ( -0.015 -1.560 2.431) 2.889 3.684 ( -0.015 1.560 2.431) 2.889 4.512 ( 1.573 -2.308 1.553) 3.195 4.512 ( 1.573 2.308 1.553) 3.196 4.585 ( -0.026 -4.107 -0.338) 4.121 4.585 ( -0.026 4.107 -0.338) 4.121 5.172 ( -0.398 -1.240 -3.023) 3.291 5.172 ( -0.398 1.240 -3.023) 3.291 5.240 ( -2.575 -1.830 0.669) 3.229 5.240 ( -2.575 1.830 0.669) 3.229 5.704 ( 3.744 -4.076 -1.945) 5.867 5.704 ( 3.744 4.076 -1.945) 5.867 5.831 ( 1.172 -3.752 3.280) 5.119 5.831 ( 1.172 3.752 3.280) 5.119 ======================= Grid point 116 (47/96) ======================= q-point: ( 0.33 -0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.900 ( -0.308 -6.647 2.069) 6.969 1.900 ( -0.308 6.647 2.069) 6.969 2.105 ( -8.852 -3.415 3.672) 10.174 2.105 ( -8.852 3.415 3.672) 10.174 2.388 ( 5.153 -5.366 -5.206) 9.080 2.388 ( 5.153 5.366 -5.206) 9.080 2.511 ( 1.127 -4.011 0.335) 4.180 2.511 ( 1.127 4.011 0.335) 4.180 2.741 ( -0.134 -1.877 -4.033) 4.450 2.741 ( -0.134 1.877 -4.033) 4.450 2.891 ( -4.179 -2.832 -0.233) 5.053 2.891 ( -4.179 2.832 -0.233) 5.053 2.941 ( 2.842 -1.167 -8.168) 8.727 2.941 ( 2.842 1.167 -8.168) 8.727 3.137 ( -3.362 -3.434 -1.356) 4.994 3.137 ( -3.362 3.434 -1.356) 4.994 3.368 ( 4.028 -1.855 3.421) 5.601 3.368 ( 4.028 1.855 3.421) 5.601 3.431 ( 2.336 -5.274 4.689) 7.434 3.431 ( 2.336 5.274 4.689) 7.434 3.578 ( -1.403 -3.226 0.141) 3.520 3.578 ( -1.403 3.226 0.141) 3.520 3.672 ( -1.949 -1.884 3.120) 4.133 3.672 ( -1.949 1.884 3.120) 4.133 4.544 ( 1.351 -2.898 0.536) 3.242 4.544 ( 1.351 2.898 0.536) 3.242 4.584 ( -0.243 -4.013 0.478) 4.049 4.584 ( -0.243 4.013 0.478) 4.049 5.158 ( -0.442 -0.886 -0.785) 1.264 5.158 ( -0.442 0.886 -0.785) 1.264 5.196 ( -1.613 -2.580 -0.416) 3.071 5.196 ( -1.613 2.580 -0.416) 3.071 5.787 ( 3.698 -2.993 -1.159) 4.897 5.787 ( 3.698 2.993 -1.159) 4.897 5.853 ( 0.598 -3.006 1.848) 3.579 5.853 ( 0.598 3.006 1.848) 3.579 ======================= Grid point 118 (48/96) ======================= q-point: (-0.50 -0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.951 ( -3.867 -8.095 3.641) 9.682 1.951 ( 1.586 -7.900 3.641) 8.842 1.951 ( -1.586 7.900 3.641) 8.842 1.951 ( 3.867 8.095 3.641) 9.682 2.484 ( -2.627 -4.521 -3.714) 6.413 2.484 ( 0.641 -4.338 -3.714) 5.746 2.484 ( -0.641 4.338 -3.714) 5.746 2.484 ( 2.627 4.521 -3.714) 6.413 2.786 ( -4.183 -4.398 -1.849) 6.345 2.786 ( 3.175 -4.181 -1.849) 5.566 2.786 ( -3.175 4.181 -1.849) 5.566 2.786 ( 4.183 4.398 -1.849) 6.345 3.040 ( -5.372 -2.184 -5.595) 8.058 3.040 ( -5.335 2.162 -5.595) 8.027 3.040 ( 5.335 -2.162 -5.595) 8.027 3.040 ( 5.372 2.184 -5.595) 8.058 3.439 ( -1.835 -4.005 3.348) 5.533 3.439 ( 1.171 -3.942 3.348) 5.303 3.439 ( -1.171 3.942 3.348) 5.303 3.439 ( 1.835 4.005 3.348) 5.533 3.604 ( -3.715 -2.733 3.571) 5.833 3.604 ( 3.513 -2.665 3.571) 5.674 3.604 ( -3.513 2.665 3.571) 5.674 3.604 ( 3.715 2.733 3.571) 5.833 4.570 ( -0.872 -4.336 0.434) 4.444 4.570 ( 0.743 -4.330 0.434) 4.415 4.570 ( -0.743 4.330 0.434) 4.415 4.570 ( 0.872 4.336 0.434) 4.444 5.167 ( -1.128 -2.185 -0.395) 2.491 5.167 ( 1.124 -2.185 -0.395) 2.488 5.167 ( -1.124 2.185 -0.395) 2.488 5.167 ( 1.128 2.185 -0.395) 2.491 5.844 ( -1.632 -2.589 0.222) 3.068 5.844 ( 1.632 -2.589 0.222) 3.068 5.844 ( -1.632 2.589 0.222) 3.068 5.844 ( 1.632 2.589 0.222) 3.068 ======================= Grid point 154 (49/96) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.833 ( 0.000 0.000 21.330) 21.330 0.953 ( 0.000 0.000 23.606) 23.606 1.236 ( 0.000 0.000 22.727) 22.727 1.766 ( 0.000 0.000 -17.855) 17.855 1.805 ( 0.000 0.000 -10.952) 10.952 2.311 ( 0.000 0.000 18.858) 18.858 2.390 ( 0.000 0.000 -14.702) 14.702 2.439 ( 0.000 0.000 3.370) 3.370 2.568 ( 0.000 0.000 -2.426) 2.426 2.776 ( 0.000 0.000 3.191) 3.191 2.827 ( 0.000 0.000 0.608) 0.608 2.955 ( 0.000 0.000 -9.941) 9.941 2.972 ( 0.000 0.000 -5.764) 5.764 2.982 ( 0.000 0.000 1.638) 1.638 3.143 ( 0.000 0.000 1.458) 1.458 3.192 ( 0.000 0.000 7.009) 7.009 3.212 ( 0.000 0.000 -3.155) 3.155 3.229 ( 0.000 0.000 2.574) 2.574 3.355 ( 0.000 0.000 -1.317) 1.317 3.365 ( 0.000 0.000 -2.790) 2.790 3.492 ( 0.000 0.000 -0.735) 0.735 3.576 ( 0.000 0.000 -3.773) 3.773 4.068 ( 0.000 0.000 4.417) 4.417 4.202 ( 0.000 0.000 -2.087) 2.087 4.465 ( 0.000 0.000 3.560) 3.560 4.723 ( 0.000 0.000 -9.947) 9.947 4.729 ( 0.000 0.000 3.555) 3.555 4.919 ( 0.000 0.000 -5.321) 5.321 4.962 ( 0.000 0.000 1.486) 1.486 5.029 ( 0.000 0.000 -1.680) 1.680 5.344 ( 0.000 0.000 0.818) 0.818 5.381 ( 0.000 0.000 -0.950) 0.950 5.476 ( 0.000 0.000 4.364) 4.364 5.553 ( 0.000 0.000 -0.742) 0.742 5.945 ( 0.000 0.000 6.805) 6.805 6.123 ( 0.000 0.000 -2.320) 2.320 ======================= Grid point 155 (50/96) ======================= q-point: ( 0.17 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.880 ( 7.090 0.000 17.702) 19.069 1.059 ( 9.519 0.000 20.668) 22.754 1.396 ( 10.509 0.000 8.414) 13.462 1.794 ( 2.245 0.000 -15.709) 15.868 1.822 ( 4.724 0.000 0.388) 4.740 2.160 ( -10.618 0.000 15.657) 18.918 2.324 ( -8.722 0.000 3.583) 9.430 2.513 ( -4.985 0.000 -4.415) 6.659 2.551 ( 9.634 0.000 -10.132) 13.981 2.751 ( -12.753 0.000 -6.393) 14.265 2.838 ( 1.237 0.000 1.549) 1.983 2.855 ( 5.631 0.000 2.388) 6.116 2.972 ( -1.957 0.000 -0.479) 2.015 2.993 ( 1.708 0.000 -4.146) 4.484 3.110 ( -5.687 0.000 5.389) 7.835 3.189 ( 2.833 0.000 -1.218) 3.084 3.193 ( 0.180 0.000 6.547) 6.550 3.311 ( 0.130 0.000 -3.168) 3.171 3.341 ( -1.352 0.000 -1.025) 1.697 3.401 ( 2.349 0.000 -4.154) 4.772 3.447 ( -3.072 0.000 0.454) 3.106 3.543 ( -2.112 0.000 -5.125) 5.543 4.015 ( -6.373 0.000 2.634) 6.895 4.054 ( -6.625 0.000 1.140) 6.723 4.592 ( 7.073 0.000 -1.486) 7.227 4.762 ( 3.140 0.000 -8.090) 8.678 4.789 ( 4.665 0.000 1.284) 4.838 4.949 ( 2.276 0.000 -4.792) 5.305 4.975 ( 1.186 0.000 1.290) 1.753 5.033 ( 0.342 0.000 -1.444) 1.484 5.340 ( -0.318 0.000 0.672) 0.744 5.373 ( -0.774 0.000 -0.862) 1.159 5.525 ( 4.120 0.000 4.226) 5.902 5.583 ( 2.624 0.000 0.469) 2.666 5.942 ( -0.202 0.000 5.423) 5.427 6.062 ( -4.720 0.000 0.090) 4.721 ======================= Grid point 156 (51/96) ======================= q-point: ( 0.33 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.129 ( 15.216 0.000 11.443) 19.038 1.311 ( 13.906 0.000 15.049) 20.490 1.557 ( 4.840 0.000 -5.879) 7.615 1.801 ( -4.056 0.000 -4.424) 6.002 1.909 ( -8.942 0.000 10.659) 13.913 2.056 ( 10.450 0.000 13.207) 16.841 2.176 ( -2.827 0.000 -2.741) 3.937 2.381 ( -7.293 0.000 -7.617) 10.545 2.432 ( -10.264 0.000 -3.533) 10.855 2.757 ( 2.862 0.000 5.932) 6.586 2.890 ( 1.294 0.000 -5.068) 5.231 2.943 ( -0.705 0.000 1.091) 1.299 2.961 ( 4.120 0.000 1.604) 4.421 2.983 ( -2.496 0.000 1.194) 2.767 3.025 ( 0.949 0.000 -1.393) 1.685 3.206 ( 1.248 0.000 4.743) 4.904 3.229 ( -3.072 0.000 0.633) 3.136 3.235 ( -2.850 0.000 -2.571) 3.839 3.301 ( -2.396 0.000 -0.075) 2.397 3.360 ( -1.307 0.000 -1.065) 1.686 3.424 ( -1.501 0.000 -5.873) 6.062 3.534 ( -0.452 0.000 -2.719) 2.757 3.885 ( -3.305 0.000 -1.122) 3.490 3.960 ( -4.066 0.000 -2.690) 4.876 4.717 ( 4.988 0.000 -2.300) 5.493 4.811 ( 0.967 0.000 -5.440) 5.526 4.885 ( 4.149 0.000 -1.105) 4.294 4.981 ( 0.283 0.000 -4.339) 4.348 5.005 ( 1.547 0.000 0.760) 1.724 5.039 ( 0.089 0.000 -0.810) 0.815 5.334 ( -0.192 0.000 0.282) 0.341 5.353 ( -1.013 0.000 -0.607) 1.181 5.612 ( 3.568 0.000 4.942) 6.096 5.643 ( 2.560 0.000 3.304) 4.180 5.938 ( -0.132 0.000 2.669) 2.672 5.977 ( -2.826 0.000 0.975) 2.989 ======================= Grid point 157 (52/96) ======================= q-point: (-0.50 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.447 ( -13.928 0.000 8.918) 16.538 1.447 ( 13.928 0.000 8.918) 16.538 1.602 ( -13.250 0.000 8.689) 15.845 1.602 ( 13.250 0.000 8.689) 15.845 1.959 ( -12.251 0.000 -4.056) 12.905 1.959 ( 12.251 0.000 -4.056) 12.905 2.232 ( -6.326 0.000 -9.276) 11.228 2.232 ( 6.326 0.000 -9.276) 11.228 2.575 ( -15.940 0.000 12.048) 19.981 2.575 ( 15.940 0.000 12.048) 19.981 2.898 ( -2.259 0.000 2.265) 3.199 2.898 ( 2.259 0.000 2.265) 3.199 3.020 ( -1.531 0.000 0.799) 1.727 3.020 ( 1.531 0.000 0.799) 1.727 3.108 ( -6.377 0.000 -0.453) 6.393 3.108 ( 6.377 0.000 -0.453) 6.393 3.247 ( -2.574 0.000 1.858) 3.175 3.247 ( 2.574 0.000 1.858) 3.175 3.271 ( -4.458 0.000 -9.111) 10.143 3.271 ( 4.458 0.000 -9.111) 10.143 3.477 ( -4.241 0.000 0.693) 4.298 3.477 ( 4.241 0.000 0.693) 4.298 3.887 ( -2.566 0.000 -4.770) 5.417 3.887 ( 2.566 0.000 -4.770) 5.417 4.795 ( -2.406 0.000 -3.033) 3.871 4.795 ( 2.406 0.000 -3.033) 3.871 4.956 ( -2.533 0.000 -3.268) 4.135 4.956 ( 2.533 0.000 -3.268) 4.135 5.032 ( -0.848 0.000 0.009) 0.848 5.032 ( 0.848 0.000 0.009) 0.848 5.336 ( -0.487 0.000 -0.204) 0.528 5.336 ( 0.487 0.000 -0.204) 0.528 5.662 ( -0.975 0.000 5.455) 5.542 5.662 ( 0.975 0.000 5.455) 5.542 5.943 ( -0.777 0.000 0.629) 0.999 5.943 ( 0.777 0.000 0.629) 0.999 ======================= Grid point 161 (53/96) ======================= q-point: ( 0.00 0.10 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.843 ( 0.000 -1.426 21.434) 21.482 0.943 ( 0.000 9.791 16.745) 19.397 1.565 ( 0.000 21.710 12.405) 25.004 1.760 ( 0.000 -0.102 -18.057) 18.057 1.857 ( 0.000 5.672 -4.337) 7.140 2.306 ( 0.000 -0.374 17.982) 17.986 2.489 ( 0.000 8.714 -11.104) 14.115 2.525 ( 0.000 7.400 3.141) 8.039 2.617 ( 0.000 3.424 -1.612) 3.784 2.758 ( 0.000 0.126 0.509) 0.524 2.880 ( 0.000 2.642 1.820) 3.208 2.923 ( 0.000 -4.221 -0.238) 4.228 2.949 ( 0.000 -3.772 -2.503) 4.527 2.967 ( 0.000 1.663 -9.428) 9.574 3.117 ( 0.000 -3.896 -2.508) 4.634 3.127 ( 0.000 -4.151 1.825) 4.534 3.162 ( 0.000 1.608 2.630) 3.083 3.227 ( 0.000 -1.287 2.259) 2.600 3.361 ( 0.000 -1.685 2.200) 2.771 3.381 ( 0.000 1.930 0.896) 2.128 3.553 ( 0.000 -2.047 -3.865) 4.374 3.585 ( 0.000 6.755 -4.974) 8.389 3.962 ( 0.000 -8.899 2.282) 9.187 4.037 ( 0.000 -12.451 -0.879) 12.482 4.488 ( 0.000 1.979 3.670) 4.169 4.722 ( 0.000 -0.222 3.223) 3.231 4.735 ( 0.000 0.382 -8.032) 8.041 4.885 ( 0.000 -2.961 -4.772) 5.616 5.042 ( 0.000 5.725 1.356) 5.884 5.115 ( 0.000 3.154 -2.103) 3.791 5.310 ( 0.000 0.123 1.694) 1.699 5.363 ( 0.000 -1.648 -0.707) 1.793 5.557 ( 0.000 0.370 0.473) 0.601 5.563 ( 0.000 5.914 0.607) 5.945 5.903 ( 0.000 -3.584 6.662) 7.565 6.075 ( 0.000 -3.789 -2.055) 4.311 ======================= Grid point 162 (54/96) ======================= q-point: ( 0.17 0.10 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.922 ( 8.332 3.325 16.089) 18.421 1.066 ( 10.600 5.511 15.669) 19.704 1.599 ( 1.785 12.403 -3.911) 13.127 1.814 ( 3.634 3.031 -12.357) 13.232 1.909 ( 7.325 9.293 8.730) 14.705 2.187 ( -8.765 2.175 14.658) 17.216 2.382 ( -9.853 5.353 3.425) 11.725 2.582 ( -2.259 5.837 -8.203) 10.318 2.608 ( 3.793 4.554 -3.432) 6.849 2.753 ( -9.474 1.022 -4.083) 10.366 2.823 ( 1.767 0.040 0.775) 1.930 2.888 ( 3.110 0.865 -0.433) 3.257 2.923 ( -1.453 -4.728 0.649) 4.988 2.986 ( -0.182 -0.073 -1.640) 1.652 3.079 ( -1.985 -3.051 -0.101) 3.641 3.129 ( 0.676 -3.885 0.764) 4.016 3.211 ( 3.796 2.285 2.537) 5.105 3.255 ( -0.615 -4.142 0.266) 4.196 3.345 ( -1.584 1.697 0.899) 2.489 3.399 ( -0.314 -0.811 -1.529) 1.759 3.537 ( -4.499 2.373 -4.958) 7.103 3.545 ( 0.705 3.318 -3.476) 4.857 3.919 ( -4.280 -8.267 1.755) 9.473 3.980 ( -3.306 -6.974 0.028) 7.718 4.545 ( 4.533 -2.128 1.068) 5.120 4.743 ( 1.134 -1.676 -2.299) 3.063 4.764 ( 2.621 -0.638 -2.730) 3.839 4.899 ( 1.001 -3.452 -4.558) 5.804 5.057 ( 1.231 4.678 1.041) 4.948 5.111 ( -0.283 2.587 -1.601) 3.056 5.329 ( 1.568 0.415 2.128) 2.676 5.380 ( 1.291 0.853 -0.670) 1.686 5.584 ( 2.416 1.511 1.162) 3.077 5.596 ( 3.063 3.965 0.550) 5.040 5.903 ( 0.013 -3.349 5.262) 6.237 6.025 ( -4.053 -2.888 -0.430) 4.995 ======================= Grid point 163 (55/96) ======================= q-point: ( 0.33 0.10 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.170 ( 14.389 3.872 10.812) 18.410 1.338 ( 14.557 3.885 11.809) 19.143 1.652 ( 3.191 7.041 -7.411) 10.709 1.788 ( -7.572 0.270 1.851) 7.800 2.023 ( -4.490 8.681 3.830) 10.497 2.142 ( 7.212 8.196 11.491) 15.850 2.203 ( -3.861 2.573 -0.810) 4.709 2.419 ( -11.160 2.080 -8.391) 14.116 2.489 ( -4.635 6.187 -2.377) 8.088 2.759 ( 1.508 -0.056 8.282) 8.418 2.881 ( -0.756 -1.453 -1.066) 1.954 2.906 ( -3.456 -1.946 2.447) 4.661 2.932 ( 5.184 -1.028 -2.086) 5.682 3.000 ( 4.723 0.283 -1.754) 5.046 3.064 ( -0.427 1.815 -1.457) 2.367 3.163 ( 2.624 -1.934 0.358) 3.279 3.223 ( -1.086 -4.589 -0.847) 4.791 3.248 ( -3.882 1.875 1.523) 4.573 3.281 ( -3.400 2.408 1.036) 4.294 3.366 ( 0.445 0.507 -0.734) 0.997 3.437 ( -3.900 0.175 -5.797) 6.989 3.554 ( -1.757 1.350 -2.556) 3.382 3.847 ( -1.133 -3.703 -0.817) 3.957 3.920 ( -2.752 -3.618 -2.254) 5.074 4.645 ( 4.590 -5.162 -1.462) 7.061 4.753 ( -0.330 -4.062 -3.568) 5.416 4.822 ( 2.653 -2.508 -1.725) 4.038 4.905 ( -0.756 -4.537 -4.126) 6.179 5.083 ( 1.122 3.212 0.744) 3.482 5.106 ( -0.152 2.228 -0.434) 2.275 5.363 ( 1.570 2.289 2.225) 3.557 5.398 ( 0.253 3.298 0.132) 3.310 5.644 ( 3.035 2.300 2.830) 4.744 5.669 ( 3.107 2.874 1.398) 4.458 5.903 ( -0.072 -3.083 2.372) 3.890 5.944 ( -3.088 -2.521 0.561) 4.025 ======================= Grid point 164 (56/96) ======================= q-point: (-0.50 0.10 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.470 ( -12.362 2.489 9.815) 15.979 1.470 ( 12.362 2.489 9.815) 15.979 1.655 ( -8.760 4.533 5.316) 11.205 1.655 ( 8.760 4.533 5.316) 11.205 2.031 ( -9.541 6.184 -2.492) 11.640 2.031 ( 9.541 6.184 -2.492) 11.640 2.257 ( -6.991 2.413 -9.666) 12.170 2.257 ( 6.991 2.413 -9.666) 12.170 2.625 ( -12.318 4.541 10.785) 16.990 2.625 ( 12.318 4.541 10.785) 16.990 2.870 ( -1.683 -2.079 2.598) 3.729 2.870 ( 1.683 -2.079 2.598) 3.729 3.027 ( -2.825 0.386 0.370) 2.875 3.027 ( 2.825 0.386 0.370) 2.875 3.115 ( -5.567 -0.203 -0.705) 5.615 3.115 ( 5.567 -0.203 -0.705) 5.615 3.224 ( -1.091 -0.210 2.746) 2.963 3.224 ( 1.091 -0.210 2.746) 2.963 3.285 ( -5.779 0.421 -8.859) 10.585 3.285 ( 5.779 0.421 -8.859) 10.585 3.477 ( -4.675 -0.052 0.192) 4.679 3.477 ( 4.675 -0.052 0.192) 4.679 3.867 ( -2.239 -2.067 -3.591) 4.710 3.867 ( 2.239 -2.067 -3.591) 4.710 4.722 ( -2.674 -5.479 -2.772) 6.698 4.722 ( 2.674 -5.479 -2.772) 6.698 4.872 ( -2.120 -4.274 -3.032) 5.654 4.872 ( 2.120 -4.274 -3.032) 5.654 5.100 ( -0.535 2.601 0.402) 2.685 5.100 ( 0.535 2.601 0.402) 2.685 5.390 ( -0.949 3.595 1.373) 3.964 5.390 ( 0.949 3.595 1.373) 3.964 5.692 ( -1.032 2.935 3.343) 4.567 5.692 ( 1.032 2.935 3.343) 4.567 5.906 ( -0.746 -3.096 0.274) 3.196 5.906 ( 0.746 -3.096 0.274) 3.196 ======================= Grid point 168 (57/96) ======================= q-point: ( 0.00 0.20 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.972 ( 0.000 12.544 9.528) 15.752 1.203 ( 0.000 14.165 7.687) 16.116 1.785 ( 0.000 3.040 -14.540) 14.854 1.895 ( 0.000 9.146 -13.146) 16.014 2.167 ( 0.000 22.986 19.454) 30.113 2.305 ( 0.000 0.795 14.501) 14.522 2.648 ( 0.000 0.841 2.179) 2.336 2.702 ( 0.000 7.720 2.395) 8.083 2.709 ( 0.000 8.534 -8.717) 12.198 2.787 ( 0.000 2.231 1.888) 2.923 2.793 ( 0.000 -5.974 1.060) 6.067 2.897 ( 0.000 -0.888 -3.933) 4.032 2.925 ( 0.000 2.128 -4.239) 4.743 2.942 ( 0.000 -4.752 -4.865) 6.801 3.068 ( 0.000 -2.606 1.672) 3.096 3.124 ( 0.000 0.878 -7.340) 7.392 3.178 ( 0.000 -1.702 8.192) 8.367 3.188 ( 0.000 2.836 1.851) 3.387 3.327 ( 0.000 0.346 -0.875) 0.941 3.448 ( 0.000 4.231 5.505) 6.944 3.500 ( 0.000 -2.523 -3.715) 4.491 3.710 ( 0.000 2.574 -4.760) 5.412 3.750 ( 0.000 -10.501 -1.100) 10.558 3.779 ( 0.000 -9.001 -2.462) 9.332 4.531 ( 0.000 1.764 3.412) 3.841 4.701 ( 0.000 -3.971 -1.320) 4.185 4.719 ( 0.000 -0.426 1.687) 1.740 4.805 ( 0.000 -4.521 -3.830) 5.925 5.121 ( 0.000 -0.220 -1.221) 1.241 5.129 ( 0.000 1.666 -0.806) 1.851 5.328 ( 0.000 -1.403 0.805) 1.617 5.347 ( 0.000 1.261 -0.768) 1.476 5.561 ( 0.000 -0.080 2.903) 2.905 5.675 ( 0.000 4.154 -2.234) 4.717 5.827 ( 0.000 -2.684 6.478) 7.012 6.000 ( 0.000 -2.868 -2.489) 3.797 ======================= Grid point 169 (58/96) ======================= q-point: ( 0.17 0.20 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.066 ( 8.497 10.882 8.988) 16.474 1.280 ( 7.408 13.279 7.066) 16.767 1.766 ( -0.721 5.423 -11.399) 12.644 1.911 ( 0.573 6.014 -10.799) 12.374 2.228 ( -5.203 4.538 9.155) 11.466 2.268 ( 8.112 19.399 17.924) 27.629 2.517 ( -11.002 6.048 3.558) 13.049 2.678 ( -3.637 2.980 -2.496) 5.324 2.706 ( -1.783 2.628 -2.096) 3.805 2.792 ( -1.474 -2.928 2.447) 4.090 2.798 ( -6.316 -1.869 -0.728) 6.627 2.856 ( 0.820 1.930 -3.268) 3.883 2.895 ( 4.963 2.980 -1.129) 5.898 2.968 ( -1.717 -5.842 -3.649) 7.099 3.029 ( -0.105 1.676 -2.303) 2.850 3.085 ( 1.032 -0.258 -2.146) 2.395 3.168 ( -0.571 -3.102 1.401) 3.451 3.284 ( 4.788 3.209 6.135) 8.418 3.338 ( -0.517 -0.985 -4.821) 4.948 3.429 ( -1.814 3.806 3.520) 5.492 3.548 ( 1.128 1.010 -3.811) 4.101 3.639 ( -5.414 1.986 -3.802) 6.907 3.730 ( -0.303 -7.884 -0.637) 7.915 3.795 ( 0.912 -9.236 -1.188) 9.357 4.533 ( 0.505 0.323 2.691) 2.757 4.692 ( -0.739 -3.506 -1.176) 3.771 4.753 ( 2.314 -1.174 0.110) 2.598 4.813 ( 0.565 -4.316 -3.646) 5.678 5.103 ( -1.028 -0.212 -0.644) 1.232 5.127 ( -0.391 0.404 -0.997) 1.145 5.342 ( 2.084 -0.182 2.337) 3.137 5.394 ( 2.718 -0.533 0.113) 2.772 5.596 ( 3.285 0.446 2.154) 3.953 5.695 ( 1.904 3.977 -2.178) 4.918 5.833 ( 0.450 -2.382 5.157) 5.699 5.971 ( -2.533 -1.801 -1.844) 3.614 ======================= Grid point 170 (59/96) ======================= q-point: ( 0.33 0.20 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 184 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.292 ( 12.595 7.867 8.491) 17.106 1.493 ( 12.029 10.586 7.024) 17.496 1.780 ( 0.859 4.180 -4.864) 6.471 1.851 ( -6.271 6.700 0.428) 9.187 2.180 ( 2.475 3.930 -5.494) 7.194 2.265 ( -11.669 6.438 5.781) 14.527 2.395 ( -6.030 10.312 2.717) 12.251 2.481 ( -5.499 5.356 -6.292) 9.925 2.639 ( -0.846 7.111 1.633) 7.345 2.736 ( 0.826 -2.298 9.289) 9.605 2.803 ( 0.555 -4.801 2.476) 5.430 2.891 ( -2.149 0.438 2.086) 3.027 2.943 ( 4.269 0.372 -0.218) 4.290 3.008 ( 4.311 1.461 -2.516) 5.202 3.071 ( 1.822 -0.914 -4.037) 4.522 3.128 ( 1.632 -3.382 -1.647) 4.101 3.173 ( 2.766 2.372 -3.652) 5.159 3.287 ( -4.313 0.054 -4.213) 6.030 3.321 ( -3.275 2.026 4.987) 6.301 3.407 ( 0.578 3.936 0.695) 4.039 3.444 ( -5.605 0.963 -2.225) 6.107 3.568 ( -3.424 0.147 -1.073) 3.591 3.762 ( 2.527 -3.166 -1.811) 4.438 3.811 ( 0.412 -6.549 -1.397) 6.709 4.558 ( 1.886 -2.855 0.306) 3.435 4.663 ( -2.134 -4.442 -2.633) 5.588 4.793 ( 1.406 -1.888 -0.846) 2.501 4.821 ( 0.089 -2.362 -2.742) 3.620 5.094 ( 0.301 -1.333 0.409) 1.427 5.117 ( -0.482 -0.626 -0.227) 0.822 5.394 ( 2.356 -0.395 3.528) 4.261 5.432 ( 0.816 -0.947 2.171) 2.505 5.684 ( 4.617 1.354 1.294) 4.983 5.748 ( 2.740 3.781 -1.599) 4.936 5.839 ( -0.079 -2.159 2.367) 3.205 5.908 ( -3.193 -0.271 -1.103) 3.389 ======================= Grid point 171 (60/96) ======================= q-point: (-0.50 0.20 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.555 ( -11.150 5.508 9.920) 15.908 1.555 ( 11.150 5.508 9.920) 15.908 1.783 ( -6.812 7.799 0.815) 10.387 1.783 ( 6.812 7.799 0.815) 10.387 2.157 ( -4.429 4.457 -1.606) 6.486 2.157 ( 4.429 4.457 -1.606) 6.486 2.342 ( -7.170 5.513 -10.212) 13.642 2.342 ( 7.170 5.513 -10.212) 13.642 2.721 ( -3.235 1.756 9.145) 9.858 2.721 ( 3.235 1.756 9.145) 9.858 2.838 ( -2.758 0.803 2.945) 4.114 2.838 ( 2.758 0.803 2.945) 4.114 3.042 ( -3.576 1.667 1.473) 4.212 3.042 ( 3.576 1.667 1.473) 4.212 3.097 ( -3.415 -1.128 -2.596) 4.435 3.097 ( 3.415 -1.128 -2.596) 4.435 3.235 ( -2.404 -0.408 -2.449) 3.456 3.235 ( 2.404 -0.408 -2.449) 3.456 3.297 ( -5.954 1.895 -2.987) 6.926 3.297 ( 5.954 1.895 -2.987) 6.926 3.489 ( -3.887 1.708 0.997) 4.361 3.489 ( 3.887 1.708 0.997) 4.361 3.803 ( -1.248 -3.618 -2.101) 4.366 3.803 ( 1.248 -3.618 -2.101) 4.366 4.608 ( -2.816 -4.855 -2.070) 5.983 4.608 ( 2.816 -4.855 -2.070) 5.983 4.814 ( -0.711 -1.599 -1.812) 2.519 4.814 ( 0.711 -1.599 -1.812) 2.519 5.106 ( -0.615 -1.481 0.592) 1.709 5.106 ( 0.615 -1.481 0.592) 1.709 5.429 ( -0.986 -0.709 3.359) 3.572 5.429 ( 0.986 -0.709 3.359) 3.572 5.763 ( -2.259 2.786 1.079) 3.746 5.763 ( 2.259 2.786 1.079) 3.746 5.851 ( -2.025 -0.975 -0.987) 2.454 5.851 ( 2.025 -0.975 -0.987) 2.454 ======================= Grid point 175 (61/96) ======================= q-point: ( 0.00 0.30 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.301 ( 0.000 17.645 0.331) 17.649 1.502 ( 0.000 13.833 -1.652) 13.932 1.902 ( 0.000 8.116 -5.284) 9.685 2.075 ( 0.000 8.364 -8.262) 11.757 2.316 ( 0.000 1.063 13.440) 13.482 2.605 ( 0.000 5.221 3.079) 6.062 2.633 ( 0.000 -2.057 1.759) 2.707 2.697 ( 0.000 8.453 3.607) 9.191 2.738 ( 0.000 -4.464 -5.727) 7.262 2.788 ( 0.000 -5.922 -5.608) 8.156 2.809 ( 0.000 1.735 -0.448) 1.792 2.860 ( 0.000 -0.088 5.474) 5.474 2.953 ( 0.000 -0.251 -0.251) 0.355 3.008 ( 0.000 2.203 1.556) 2.697 3.051 ( 0.000 7.341 -3.840) 8.285 3.077 ( 0.000 -0.511 -4.801) 4.828 3.104 ( 0.000 -2.741 11.007) 11.344 3.354 ( 0.000 7.747 0.859) 7.794 3.374 ( 0.000 2.025 0.898) 2.215 3.454 ( 0.000 -0.888 -5.495) 5.567 3.539 ( 0.000 -7.034 -3.240) 7.744 3.563 ( 0.000 -5.740 -4.246) 7.140 3.571 ( 0.000 4.736 5.742) 7.443 3.810 ( 0.000 1.880 -3.134) 3.655 4.552 ( 0.000 0.080 2.519) 2.520 4.598 ( 0.000 -4.631 2.467) 5.247 4.692 ( 0.000 -2.261 -0.442) 2.304 4.700 ( 0.000 -5.308 -1.559) 5.532 5.125 ( 0.000 -1.124 -2.355) 2.609 5.129 ( 0.000 0.480 -3.644) 3.676 5.291 ( 0.000 -2.166 1.965) 2.925 5.341 ( 0.000 -1.447 -0.588) 1.562 5.563 ( 0.000 0.633 3.538) 3.594 5.720 ( 0.000 0.104 -3.774) 3.775 5.808 ( 0.000 0.574 6.168) 6.195 5.958 ( 0.000 -1.430 -1.602) 2.147 ======================= Grid point 176 (62/96) ======================= q-point: ( 0.17 0.30 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.349 ( 4.703 15.290 2.272) 16.157 1.578 ( 6.873 14.381 -1.688) 16.028 1.890 ( -0.958 6.958 -2.974) 7.628 2.063 ( -1.040 8.000 -6.374) 10.281 2.285 ( -2.775 2.803 6.917) 7.962 2.582 ( -7.139 0.767 0.572) 7.203 2.614 ( 0.404 -0.662 1.834) 1.991 2.681 ( -2.390 -3.103 4.775) 6.176 2.687 ( -5.125 -1.889 -0.288) 5.470 2.771 ( -4.102 3.049 -2.630) 5.748 2.795 ( 0.240 7.832 4.392) 8.982 2.829 ( 1.465 -3.731 -4.224) 5.823 2.934 ( -2.885 0.983 0.282) 3.061 2.994 ( 2.731 2.710 -2.363) 4.515 3.026 ( -0.075 -1.099 2.062) 2.338 3.037 ( -0.517 0.147 -1.751) 1.832 3.208 ( 4.674 2.789 1.158) 5.564 3.315 ( -1.170 4.889 -0.694) 5.074 3.402 ( 0.113 3.629 -0.495) 3.664 3.494 ( -2.983 -1.931 0.279) 3.564 3.552 ( 5.090 -5.400 0.549) 7.441 3.586 ( 1.884 3.017 0.632) 3.613 3.603 ( 2.212 -1.736 -2.383) 3.686 3.741 ( -4.959 1.024 -3.173) 5.976 4.536 ( -0.994 -0.275 2.418) 2.629 4.606 ( -0.284 -3.931 0.893) 4.042 4.690 ( 0.782 -4.232 0.055) 4.304 4.739 ( 2.647 -3.313 -1.234) 4.417 5.100 ( -1.597 0.024 -2.107) 2.644 5.127 ( -0.716 -0.028 -2.684) 2.778 5.301 ( 0.988 -3.315 2.423) 4.223 5.353 ( 0.934 -2.882 0.213) 3.037 5.609 ( 4.083 0.991 2.619) 4.951 5.743 ( 2.175 0.583 -3.389) 4.068 5.818 ( 0.748 0.594 5.075) 5.164 5.948 ( -0.941 -0.764 -1.564) 1.979 ======================= Grid point 177 (63/96) ======================= q-point: ( 0.33 0.30 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.494 ( 8.908 11.051 5.451) 15.205 1.755 ( 8.228 13.735 3.650) 16.422 1.865 ( -1.247 4.618 -1.064) 4.901 2.029 ( -1.759 9.132 -2.501) 9.630 2.237 ( -1.676 2.681 -3.640) 4.822 2.376 ( -9.825 2.258 5.088) 11.293 2.492 ( -9.794 2.150 -7.140) 12.309 2.575 ( -6.368 0.683 -5.854) 8.676 2.658 ( -0.382 -4.326 4.559) 6.297 2.665 ( -1.035 -4.590 3.449) 5.834 2.867 ( 2.088 -1.186 -3.360) 4.130 2.876 ( 1.048 3.941 3.140) 5.147 2.971 ( 7.085 4.967 2.607) 9.037 3.042 ( 1.433 1.909 -1.040) 2.604 3.046 ( 1.141 -0.998 -3.219) 3.558 3.059 ( 3.023 -2.683 0.686) 4.100 3.251 ( -1.522 0.382 -3.189) 3.555 3.289 ( -0.444 5.191 -4.912) 7.160 3.383 ( -2.994 3.661 5.222) 7.046 3.455 ( -1.456 -0.061 3.412) 3.710 3.513 ( -3.509 5.686 0.433) 6.695 3.603 ( -1.298 3.442 0.203) 3.685 3.670 ( 3.750 -6.049 -0.171) 7.119 3.729 ( 2.126 -0.599 -3.148) 3.845 4.520 ( -0.219 -0.878 1.261) 1.552 4.577 ( -2.170 -3.378 -0.709) 4.077 4.726 ( 2.297 -3.718 0.814) 4.445 4.781 ( 0.861 -3.118 -0.988) 3.382 5.075 ( -0.552 0.065 -1.081) 1.215 5.103 ( -1.368 -0.171 -1.645) 2.147 5.330 ( 1.621 -4.945 2.914) 5.964 5.368 ( 0.230 -4.501 1.485) 4.746 5.709 ( 4.965 1.276 1.637) 5.382 5.803 ( 3.277 1.235 -2.673) 4.406 5.827 ( -0.239 0.698 3.092) 3.178 5.919 ( -1.927 0.510 -1.594) 2.552 ======================= Grid point 178 (64/96) ======================= q-point: (-0.50 0.30 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.694 ( -9.350 7.620 8.602) 14.815 1.694 ( 9.350 7.620 8.602) 14.815 1.979 ( -6.362 10.432 -1.516) 12.313 1.979 ( 6.362 10.432 -1.516) 12.313 2.218 ( -4.258 1.947 -2.322) 5.226 2.218 ( 4.258 1.947 -2.322) 5.226 2.442 ( -4.580 3.140 -8.018) 9.753 2.442 ( 4.580 3.140 -8.018) 9.753 2.658 ( -0.207 -4.885 4.557) 6.684 2.658 ( 0.207 -4.885 4.557) 6.684 2.885 ( -0.123 -0.027 0.156) 0.201 2.885 ( 0.123 -0.027 0.156) 0.201 3.051 ( -0.699 -2.258 -3.973) 4.623 3.051 ( 0.699 -2.258 -3.973) 4.623 3.114 ( -1.257 1.425 0.059) 1.901 3.114 ( 1.257 1.425 0.059) 1.901 3.227 ( -3.890 3.490 0.600) 5.261 3.227 ( 3.890 3.490 0.600) 5.261 3.373 ( -2.821 4.545 1.129) 5.468 3.373 ( 2.821 4.545 1.129) 5.468 3.550 ( -3.237 3.774 2.388) 5.516 3.550 ( 3.237 3.774 2.388) 5.516 3.734 ( -1.816 -2.616 -1.806) 3.661 3.734 ( 1.816 -2.616 -1.806) 3.661 4.534 ( -1.563 -2.068 -0.118) 2.595 4.534 ( 1.563 -2.068 -0.118) 2.595 4.770 ( -1.651 -3.307 -0.124) 3.698 4.770 ( 1.651 -3.307 -0.124) 3.698 5.079 ( -0.794 -0.330 -0.929) 1.266 5.079 ( 0.794 -0.330 -0.929) 1.266 5.359 ( -1.005 -5.206 2.512) 5.867 5.359 ( 1.005 -5.206 2.512) 5.867 5.795 ( -2.936 1.084 1.768) 3.594 5.795 ( 2.936 1.084 1.768) 3.594 5.868 ( -2.868 1.231 -1.955) 3.682 5.868 ( 2.868 1.231 -1.955) 3.682 ======================= Grid point 182 (65/96) ======================= q-point: ( 0.00 0.40 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.669 ( 0.000 16.626 -3.625) 17.016 1.765 ( 0.000 11.095 -6.246) 12.732 2.096 ( 0.000 8.538 1.805) 8.727 2.186 ( 0.000 -0.262 -3.619) 3.629 2.360 ( 0.000 4.711 9.929) 10.990 2.522 ( 0.000 -7.636 -3.039) 8.218 2.582 ( 0.000 0.495 -3.659) 3.693 2.606 ( 0.000 -5.023 2.709) 5.707 2.733 ( 0.000 -1.444 -4.439) 4.668 2.740 ( 0.000 -4.503 -2.550) 5.176 2.802 ( 0.000 -4.032 0.543) 4.068 2.806 ( 0.000 -6.835 -0.262) 6.840 3.011 ( 0.000 7.901 7.161) 10.664 3.051 ( 0.000 1.302 1.421) 1.927 3.067 ( 0.000 -0.394 -1.893) 1.933 3.189 ( 0.000 3.330 -1.318) 3.582 3.230 ( 0.000 8.928 3.692) 9.661 3.358 ( 0.000 -4.899 0.276) 4.906 3.380 ( 0.000 1.489 1.761) 2.307 3.444 ( 0.000 -0.371 -6.489) 6.500 3.526 ( 0.000 5.443 2.066) 5.822 3.543 ( 0.000 1.823 -2.703) 3.260 3.692 ( 0.000 4.307 3.121) 5.320 3.800 ( 0.000 -2.460 0.545) 2.519 4.537 ( 0.000 -1.110 2.317) 2.569 4.544 ( 0.000 -0.266 1.503) 1.526 4.595 ( 0.000 -4.345 0.613) 4.388 4.634 ( 0.000 -2.938 -1.598) 3.345 5.100 ( 0.000 -0.932 -2.447) 2.619 5.125 ( 0.000 -0.965 -4.053) 4.166 5.261 ( 0.000 -0.318 0.921) 0.975 5.305 ( 0.000 -1.735 -0.959) 1.982 5.590 ( 0.000 1.871 2.142) 2.844 5.693 ( 0.000 -2.284 -2.859) 3.659 5.836 ( 0.000 1.825 4.737) 5.077 5.925 ( 0.000 -1.898 0.231) 1.912 ======================= Grid point 183 (66/96) ======================= q-point: ( 0.17 0.40 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.670 ( 1.256 14.678 -0.514) 14.741 1.851 ( 6.958 10.970 -7.939) 15.224 2.051 ( -3.236 7.026 4.921) 9.168 2.190 ( -0.020 2.738 -2.935) 4.014 2.357 ( -1.195 3.925 5.009) 6.475 2.475 ( -4.532 -5.734 0.050) 7.309 2.571 ( -2.690 -4.703 6.310) 8.317 2.587 ( -1.425 -3.471 -2.754) 4.654 2.663 ( -3.782 2.057 -3.339) 5.448 2.705 ( -1.802 -4.366 -4.193) 6.316 2.756 ( -1.850 -4.367 -4.710) 6.684 2.869 ( 1.731 -5.015 -0.676) 5.348 2.968 ( -4.873 -1.025 -1.737) 5.274 2.995 ( -3.911 -0.880 -2.504) 4.727 3.062 ( 3.068 7.758 3.313) 8.976 3.188 ( -0.837 6.222 -0.565) 6.304 3.279 ( 4.156 4.372 4.753) 7.680 3.381 ( 1.900 -4.887 -0.361) 5.256 3.431 ( 1.049 2.426 4.070) 4.853 3.453 ( 1.416 4.465 -1.778) 5.010 3.509 ( 0.426 2.102 3.077) 3.750 3.609 ( 4.247 -0.499 -4.106) 5.928 3.692 ( -0.333 4.000 1.885) 4.434 3.740 ( -4.144 -0.619 0.145) 4.192 4.533 ( -0.600 0.506 1.460) 1.658 4.548 ( -0.125 -1.462 1.343) 1.989 4.607 ( 1.485 -3.497 1.097) 3.954 4.659 ( 1.943 -4.025 -0.967) 4.573 5.102 ( 0.113 0.143 -2.316) 2.323 5.124 ( -0.214 -0.413 -3.257) 3.290 5.244 ( -1.292 -1.468 1.339) 2.370 5.290 ( -1.131 -2.862 -0.472) 3.113 5.639 ( 4.184 1.775 1.563) 4.806 5.728 ( 3.073 -1.761 -2.606) 4.397 5.844 ( 0.618 1.683 4.053) 4.432 5.925 ( -0.138 -1.610 0.007) 1.616 ======================= Grid point 184 (67/96) ======================= q-point: ( 0.33 0.40 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 184 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.737 ( 5.153 11.795 3.771) 13.412 1.967 ( -1.802 4.676 4.442) 6.697 2.037 ( 6.697 11.713 -3.494) 13.938 2.183 ( -0.202 4.695 -0.134) 4.701 2.264 ( -6.810 -2.829 1.743) 7.578 2.394 ( -2.726 3.687 0.343) 4.598 2.463 ( -4.824 -4.901 3.025) 7.513 2.570 ( -3.111 -3.463 -1.201) 4.808 2.610 ( -4.503 1.986 -7.581) 9.038 2.618 ( -1.382 1.556 -4.421) 4.886 2.761 ( 2.183 -5.545 -7.288) 9.414 2.885 ( -1.891 -1.066 -1.688) 2.749 2.923 ( 0.726 -7.237 -5.614) 9.188 2.961 ( 3.055 -4.582 -0.196) 5.510 3.084 ( -2.089 2.781 1.705) 3.873 3.174 ( -2.856 0.990 -1.420) 3.340 3.315 ( 1.607 7.805 5.772) 9.839 3.398 ( 1.404 3.761 -0.391) 4.033 3.459 ( 0.061 2.583 5.249) 5.850 3.485 ( 1.512 3.731 1.773) 4.398 3.577 ( 3.062 -1.803 2.682) 4.452 3.611 ( -0.471 1.610 -0.513) 1.754 3.669 ( -0.611 2.494 0.766) 2.679 3.731 ( 0.568 0.685 -0.845) 1.227 4.521 ( -0.241 1.043 1.116) 1.547 4.536 ( -0.709 -0.316 0.682) 1.033 4.646 ( 1.833 -3.700 1.161) 4.290 4.688 ( 0.453 -5.057 -0.247) 5.083 5.099 ( -0.323 1.865 -1.767) 2.589 5.114 ( -0.731 1.075 -1.962) 2.354 5.229 ( 0.194 -4.010 1.650) 4.341 5.268 ( -0.954 -4.580 0.026) 4.678 5.738 ( 4.838 1.504 1.119) 5.188 5.804 ( 3.848 -0.961 -1.918) 4.405 5.850 ( -0.301 1.398 2.641) 3.004 5.914 ( -1.104 -1.014 -0.505) 1.581 ======================= Grid point 185 (68/96) ======================= q-point: (-0.50 0.40 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.868 ( -6.624 8.865 7.195) 13.200 1.868 ( 6.624 8.865 7.195) 13.200 2.143 ( -3.999 1.208 1.942) 4.607 2.143 ( 3.999 1.208 1.942) 4.607 2.279 ( -8.044 6.315 -3.440) 10.789 2.279 ( 8.044 6.315 -3.440) 10.789 2.456 ( -3.898 -1.423 -4.358) 6.018 2.456 ( 3.898 -1.423 -4.358) 6.018 2.599 ( -0.561 0.276 -2.790) 2.859 2.599 ( 0.561 0.276 -2.790) 2.859 2.818 ( -3.205 -5.707 -6.905) 9.515 2.818 ( 3.205 -5.707 -6.905) 9.515 3.001 ( -4.880 -1.879 -0.451) 5.249 3.001 ( 4.880 -1.879 -0.451) 5.249 3.063 ( -6.095 -3.774 -0.832) 7.217 3.063 ( 6.095 -3.774 -0.832) 7.217 3.387 ( -3.521 7.725 3.344) 9.124 3.387 ( 3.521 7.725 3.344) 9.124 3.465 ( -2.250 3.865 2.305) 5.031 3.465 ( 2.250 3.865 2.305) 5.031 3.619 ( -3.505 2.334 2.757) 5.033 3.619 ( 3.505 2.334 2.757) 5.033 3.700 ( -3.659 -0.798 -0.159) 3.748 3.700 ( 3.659 -0.798 -0.159) 3.748 4.524 ( -0.414 1.134 0.939) 1.529 4.524 ( 0.414 1.134 0.939) 1.529 4.678 ( -1.206 -5.037 0.293) 5.187 4.678 ( 1.206 -5.037 0.293) 5.187 5.099 ( -0.463 2.030 -1.387) 2.502 5.099 ( 0.463 2.030 -1.387) 2.502 5.246 ( -1.124 -5.056 0.876) 5.253 5.246 ( 1.124 -5.056 0.876) 5.253 5.820 ( -2.750 1.293 1.499) 3.388 5.820 ( 2.750 1.293 1.499) 3.388 5.874 ( -2.727 -0.666 -1.143) 3.031 5.874 ( 2.727 -0.666 -1.143) 3.031 ======================= Grid point 189 (69/96) ======================= q-point: ( 0.00 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.911 ( 0.000 -1.657 -4.363) 4.667 1.911 ( 0.000 1.657 -4.363) 4.667 2.137 ( 0.000 -0.862 -3.616) 3.718 2.137 ( 0.000 0.862 -3.616) 3.718 2.488 ( 0.000 -5.960 8.054) 10.019 2.488 ( 0.000 5.960 8.054) 10.019 2.523 ( 0.000 -7.269 3.322) 7.992 2.523 ( 0.000 7.269 3.322) 7.992 2.690 ( 0.000 -3.563 -6.533) 7.441 2.690 ( 0.000 3.563 -6.533) 7.441 2.747 ( 0.000 -0.444 -3.145) 3.176 2.747 ( 0.000 0.444 -3.145) 3.176 3.047 ( 0.000 -1.070 2.382) 2.612 3.047 ( 0.000 1.070 2.382) 2.612 3.163 ( 0.000 -4.535 0.776) 4.601 3.163 ( 0.000 4.535 0.776) 4.601 3.305 ( 0.000 -1.250 -1.433) 1.901 3.305 ( 0.000 1.250 -1.433) 1.901 3.444 ( 0.000 -0.827 -3.931) 4.017 3.444 ( 0.000 0.827 -3.931) 4.017 3.586 ( 0.000 -0.863 4.504) 4.586 3.586 ( 0.000 0.863 4.504) 4.586 3.743 ( 0.000 -2.057 1.983) 2.858 3.743 ( 0.000 2.057 1.983) 2.858 4.533 ( 0.000 -1.261 2.117) 2.464 4.533 ( 0.000 1.261 2.117) 2.464 4.575 ( 0.000 -2.534 -0.561) 2.595 4.575 ( 0.000 2.534 -0.561) 2.595 5.100 ( 0.000 -0.919 -3.366) 3.489 5.100 ( 0.000 0.919 -3.366) 3.489 5.273 ( 0.000 -1.193 -0.586) 1.330 5.273 ( 0.000 1.193 -0.586) 1.330 5.639 ( 0.000 -2.637 -0.271) 2.651 5.639 ( 0.000 2.637 -0.271) 2.651 5.880 ( 0.000 -2.293 2.414) 3.330 5.880 ( 0.000 2.293 2.414) 3.330 ======================= Grid point 191 (70/96) ======================= q-point: ( 0.17 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.920 ( 0.894 -7.204 -1.246) 7.366 1.920 ( 0.894 7.204 -1.246) 7.366 2.158 ( 1.992 -6.389 -5.494) 8.659 2.158 ( 1.992 6.389 -5.494) 8.659 2.417 ( -5.729 -7.221 8.873) 12.794 2.417 ( -5.729 7.221 8.873) 12.794 2.535 ( -0.123 -5.791 2.698) 6.390 2.535 ( -0.123 5.791 2.698) 6.390 2.655 ( -1.869 -2.114 -5.687) 6.348 2.655 ( -1.869 2.114 -5.687) 6.348 2.758 ( 0.984 -4.990 -5.350) 7.382 2.758 ( 0.984 4.990 -5.350) 7.382 2.972 ( -6.244 -0.992 -2.455) 6.782 2.972 ( -6.244 0.992 -2.455) 6.782 3.180 ( 0.653 -4.249 1.262) 4.481 3.180 ( 0.653 4.249 1.262) 4.481 3.334 ( 3.900 -1.026 1.547) 4.319 3.334 ( 3.900 1.026 1.547) 4.319 3.507 ( 1.978 -2.096 2.406) 3.754 3.507 ( 1.978 2.096 2.406) 3.754 3.562 ( -0.449 -3.485 -0.492) 3.548 3.562 ( -0.449 3.485 -0.492) 3.548 3.731 ( -0.646 -0.639 1.971) 2.170 3.731 ( -0.646 0.639 1.971) 2.170 4.542 ( 0.262 -1.190 0.969) 1.557 4.542 ( 0.262 1.190 0.969) 1.557 4.585 ( 1.192 -2.679 0.586) 2.990 4.585 ( 1.192 2.679 0.586) 2.990 5.110 ( 0.879 -0.718 -2.881) 3.096 5.110 ( 0.879 0.718 -2.881) 3.096 5.244 ( -2.389 -1.294 -0.110) 2.719 5.244 ( -2.389 1.294 -0.110) 2.719 5.682 ( 3.788 -2.314 -0.470) 4.463 5.682 ( 3.788 2.314 -0.470) 4.463 5.884 ( 0.291 -2.089 2.024) 2.923 5.884 ( 0.291 2.089 2.024) 2.923 ======================= Grid point 193 (71/96) ======================= q-point: ( 0.33 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.956 ( 2.846 -7.533 3.824) 8.914 1.956 ( 2.846 7.533 3.824) 8.914 2.174 ( -3.544 -4.269 -0.320) 5.557 2.174 ( -3.544 4.269 -0.320) 5.557 2.322 ( 0.353 -8.225 2.244) 8.533 2.322 ( 0.353 8.225 2.244) 8.533 2.503 ( -3.140 -3.964 -0.784) 5.117 2.503 ( -3.140 3.964 -0.784) 5.117 2.637 ( 0.391 -2.815 -5.586) 6.267 2.637 ( 0.391 2.815 -5.586) 6.267 2.757 ( -3.265 -7.024 -10.343) 12.922 2.757 ( -3.265 7.024 -10.343) 12.922 2.891 ( 1.662 -1.743 0.162) 2.414 2.891 ( 1.662 1.743 0.162) 2.414 3.139 ( -5.241 -2.587 0.934) 5.919 3.139 ( -5.241 2.587 0.934) 5.919 3.417 ( 3.637 -1.661 2.564) 4.750 3.417 ( 3.637 1.661 2.564) 4.750 3.524 ( 0.652 -2.362 3.316) 4.123 3.524 ( 0.652 2.362 3.316) 4.123 3.586 ( 2.427 -3.070 0.606) 3.960 3.586 ( 2.427 3.070 0.606) 3.960 3.722 ( -0.904 -1.931 1.847) 2.821 3.722 ( -0.904 1.931 1.847) 2.821 4.549 ( 0.868 -0.727 0.047) 1.134 4.549 ( 0.868 0.727 0.047) 1.134 4.603 ( -0.087 -1.714 1.205) 2.097 4.603 ( -0.087 1.714 1.205) 2.097 5.131 ( 1.097 -0.609 -1.590) 2.025 5.131 ( 1.097 0.609 -1.590) 2.025 5.194 ( -2.172 -1.672 0.026) 2.741 5.194 ( -2.172 1.672 0.026) 2.741 5.773 ( 4.418 -1.733 -0.344) 4.758 5.773 ( 4.418 1.733 -0.344) 4.758 5.883 ( -0.639 -1.675 1.144) 2.126 5.883 ( -0.639 1.675 1.144) 2.126 ======================= Grid point 195 (72/96) ======================= q-point: (-0.50 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.049 ( -4.678 -7.529 5.984) 10.695 2.049 ( 1.471 -7.194 5.984) 9.472 2.049 ( -1.471 7.194 5.984) 9.472 2.049 ( 4.678 7.529 5.984) 10.695 2.408 ( -5.273 -3.771 -3.842) 7.535 2.408 ( 2.075 -2.888 -3.842) 5.235 2.408 ( -2.075 2.888 -3.842) 5.235 2.408 ( 5.273 3.771 -3.842) 7.535 2.675 ( -2.874 -6.614 -7.710) 10.557 2.675 ( 2.431 -6.569 -7.710) 10.417 2.675 ( -2.431 6.569 -7.710) 10.417 2.675 ( 2.874 6.614 -7.710) 10.557 2.999 ( -6.996 -1.815 0.322) 7.235 2.999 ( -6.792 1.609 0.322) 6.987 2.999 ( 6.792 -1.609 0.322) 6.987 2.999 ( 6.996 1.815 0.322) 7.235 3.490 ( -2.973 -2.047 2.033) 4.143 3.490 ( 0.779 -1.461 2.033) 2.622 3.490 ( -0.779 1.461 2.033) 2.622 3.490 ( 2.973 2.047 2.033) 4.143 3.670 ( -4.007 -2.518 2.612) 5.406 3.670 ( 2.322 -1.917 2.612) 3.986 3.670 ( -2.322 1.917 2.612) 3.986 3.670 ( 4.007 2.518 2.612) 5.406 4.580 ( -0.753 -3.884 0.508) 3.989 4.580 ( 0.045 -3.866 0.508) 3.899 4.580 ( -0.045 3.866 0.508) 3.899 4.580 ( 0.753 3.884 0.508) 3.989 5.157 ( -0.897 -3.430 -0.496) 3.580 5.157 ( 0.451 -3.408 -0.496) 3.473 5.157 ( -0.451 3.408 -0.496) 3.473 5.157 ( 0.897 3.430 -0.496) 3.580 5.849 ( -2.714 -1.455 0.265) 3.091 5.849 ( 2.024 -1.141 0.265) 2.338 5.849 ( -2.024 1.141 0.265) 2.338 5.849 ( 2.714 1.455 0.265) 3.091 ======================= Grid point 231 (73/96) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.220 ( 0.000 0.000 -17.513) 17.513 1.220 ( 0.000 0.000 17.513) 17.513 1.386 ( 0.000 0.000 -21.358) 21.358 1.386 ( 0.000 0.000 21.358) 21.358 1.992 ( 0.000 0.000 -23.220) 23.220 1.992 ( 0.000 0.000 23.220) 23.220 2.508 ( 0.000 0.000 -3.582) 3.582 2.508 ( 0.000 0.000 3.582) 3.582 2.672 ( 0.000 0.000 -17.185) 17.185 2.672 ( 0.000 0.000 17.185) 17.185 2.862 ( 0.000 0.000 -5.374) 5.374 2.862 ( 0.000 0.000 5.374) 5.374 2.923 ( 0.000 0.000 -5.312) 5.312 2.923 ( 0.000 0.000 5.312) 5.312 3.165 ( 0.000 0.000 -1.675) 1.675 3.165 ( 0.000 0.000 1.675) 1.675 3.302 ( 0.000 0.000 -4.295) 4.295 3.302 ( 0.000 0.000 4.295) 4.295 3.319 ( 0.000 0.000 -3.454) 3.454 3.319 ( 0.000 0.000 3.454) 3.454 3.500 ( 0.000 0.000 -2.646) 2.646 3.500 ( 0.000 0.000 2.646) 2.646 4.147 ( 0.000 0.000 -3.598) 3.598 4.147 ( 0.000 0.000 3.598) 3.598 4.561 ( 0.000 0.000 -6.697) 6.697 4.561 ( 0.000 0.000 6.697) 6.697 4.815 ( 0.000 0.000 -5.217) 5.217 4.815 ( 0.000 0.000 5.217) 5.217 4.995 ( 0.000 0.000 -1.822) 1.822 4.995 ( 0.000 0.000 1.822) 1.822 5.362 ( 0.000 0.000 -1.020) 1.020 5.362 ( 0.000 0.000 1.020) 1.020 5.533 ( 0.000 0.000 -1.698) 1.698 5.533 ( 0.000 0.000 1.698) 1.698 6.056 ( 0.000 0.000 -4.678) 4.678 6.056 ( 0.000 0.000 4.678) 4.678 ======================= Grid point 233 (74/96) ======================= q-point: ( 0.17 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.223 ( 2.142 0.000 -17.018) 17.152 1.223 ( 2.142 0.000 17.018) 17.152 1.449 ( 5.764 0.000 -19.581) 20.412 1.449 ( 5.764 0.000 19.581) 20.412 2.130 ( 10.549 0.000 -20.743) 23.272 2.130 ( 10.549 0.000 20.743) 23.272 2.415 ( -7.678 0.000 -5.361) 9.364 2.415 ( -7.678 0.000 5.361) 9.364 2.535 ( -10.152 0.000 -12.892) 16.409 2.535 ( -10.152 0.000 12.892) 16.409 2.916 ( 4.035 0.000 -3.728) 5.493 2.916 ( 4.035 0.000 3.728) 5.493 2.940 ( 1.326 0.000 -4.025) 4.238 2.940 ( 1.326 0.000 4.025) 4.238 3.156 ( -2.397 0.000 -2.183) 3.242 3.156 ( -2.397 0.000 2.183) 3.242 3.294 ( -0.673 0.000 -3.880) 3.938 3.294 ( -0.673 0.000 3.880) 3.938 3.335 ( 1.621 0.000 -3.504) 3.860 3.335 ( 1.621 0.000 3.504) 3.860 3.460 ( -3.279 0.000 -2.507) 4.128 3.460 ( -3.279 0.000 2.507) 4.128 4.054 ( -7.249 0.000 -1.128) 7.336 4.054 ( -7.249 0.000 1.128) 7.336 4.626 ( 4.842 0.000 -4.759) 6.789 4.626 ( 4.842 0.000 4.759) 6.789 4.856 ( 3.161 0.000 -4.520) 5.516 4.856 ( 3.161 0.000 4.520) 5.516 5.003 ( 0.784 0.000 -1.579) 1.763 5.003 ( 0.784 0.000 1.579) 1.763 5.356 ( -0.574 0.000 -0.891) 1.060 5.356 ( -0.574 0.000 0.891) 1.060 5.578 ( 3.873 0.000 -1.301) 4.085 5.578 ( 3.873 0.000 1.301) 4.085 6.028 ( -2.371 0.000 -3.326) 4.085 6.028 ( -2.371 0.000 3.326) 4.085 ======================= Grid point 235 (75/96) ======================= q-point: ( 0.33 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.359 ( 10.649 0.000 -12.070) 16.096 1.359 ( 10.649 0.000 12.070) 16.096 1.602 ( 8.026 0.000 -14.297) 16.396 1.602 ( 8.026 0.000 14.297) 16.396 2.129 ( -13.006 0.000 -8.368) 15.465 2.129 ( -13.006 0.000 8.368) 15.465 2.234 ( -8.824 0.000 -6.821) 11.154 2.234 ( -8.824 0.000 6.821) 11.154 2.541 ( 13.048 0.000 -16.092) 20.717 2.541 ( 13.048 0.000 16.092) 20.717 2.970 ( 0.745 0.000 -1.061) 1.297 2.970 ( 0.745 0.000 1.061) 1.297 2.994 ( 3.010 0.000 -1.731) 3.472 2.994 ( 3.010 0.000 1.731) 3.472 3.065 ( -5.455 0.000 -10.920) 12.206 3.065 ( -5.455 0.000 10.920) 12.206 3.277 ( -0.851 0.000 -2.517) 2.657 3.277 ( -0.851 0.000 2.517) 2.657 3.284 ( -6.311 0.000 -2.434) 6.764 3.284 ( -6.311 0.000 2.434) 6.764 3.459 ( 3.091 0.000 -4.802) 5.711 3.459 ( 3.091 0.000 4.802) 5.711 3.904 ( -6.313 0.000 -2.622) 6.836 3.904 ( -6.313 0.000 2.622) 6.836 4.721 ( 3.727 0.000 -2.826) 4.677 4.721 ( 3.727 0.000 2.826) 4.677 4.910 ( 1.635 0.000 -2.878) 3.310 4.910 ( 1.635 0.000 2.878) 3.310 5.022 ( 0.847 0.000 -0.917) 1.248 5.022 ( 0.847 0.000 0.917) 1.248 5.342 ( -0.638 0.000 -0.525) 0.827 5.342 ( -0.638 0.000 0.525) 0.827 5.668 ( 4.050 0.000 -0.789) 4.127 5.668 ( 4.050 0.000 0.789) 4.127 5.976 ( -2.253 0.000 -1.102) 2.508 5.976 ( -2.253 0.000 1.102) 2.508 ======================= Grid point 237 (76/96) ======================= q-point: (-0.50 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.547 ( 0.000 0.000 -0.000) 0.000 1.547 ( -0.000 0.000 0.000) 0.000 1.712 ( -0.000 0.000 -0.000) 0.000 1.712 ( 0.000 0.000 0.000) 0.000 1.907 ( 0.000 0.000 0.000) 0.000 1.907 ( 0.000 0.000 0.000) 0.000 2.117 ( 0.000 0.000 0.000) 0.000 2.117 ( 0.000 0.000 0.000) 0.000 2.829 ( 0.000 0.000 -0.000) 0.000 2.829 ( 0.000 0.000 0.000) 0.000 2.837 ( -0.000 0.000 -0.000) 0.000 2.837 ( -0.000 0.000 0.000) 0.000 3.028 ( 0.000 0.000 0.000) 0.000 3.028 ( 0.000 0.000 0.000) 0.000 3.031 ( -0.000 0.000 -0.000) 0.000 3.031 ( 0.000 0.000 0.000) 0.000 3.197 ( 0.000 0.000 0.000) 0.000 3.197 ( 0.000 0.000 0.000) 0.000 3.267 ( 0.000 0.000 0.000) 0.000 3.267 ( 0.000 0.000 0.000) 0.000 3.503 ( 0.000 0.000 0.000) 0.000 3.503 ( 0.000 0.000 0.000) 0.000 3.829 ( 0.000 0.000 0.000) 0.000 3.829 ( 0.000 0.000 0.000) 0.000 4.763 ( 0.000 0.000 0.000) 0.000 4.763 ( 0.000 0.000 0.000) 0.000 4.925 ( 0.000 0.000 0.000) 0.000 4.925 ( 0.000 0.000 0.000) 0.000 5.032 ( 0.000 0.000 0.000) 0.000 5.032 ( 0.000 0.000 0.000) 0.000 5.334 ( 0.000 0.000 0.000) 0.000 5.334 ( 0.000 0.000 0.000) 0.000 5.715 ( 0.000 0.000 0.000) 0.000 5.715 ( 0.000 0.000 0.000) 0.000 5.950 ( 0.000 0.000 0.000) 0.000 5.950 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 245 (77/96) ======================= q-point: ( 0.00 0.10 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.167 ( 0.000 -1.983 -3.051) 3.639 1.167 ( 0.000 -1.983 3.051) 3.639 1.486 ( 0.000 7.547 -1.192) 7.641 1.486 ( 0.000 7.547 1.192) 7.641 2.149 ( 0.000 13.634 -21.207) 25.212 2.149 ( 0.000 13.634 21.207) 25.212 2.583 ( 0.000 6.418 -2.697) 6.962 2.583 ( 0.000 6.418 2.697) 6.962 2.653 ( 0.000 -1.539 -15.957) 16.031 2.653 ( 0.000 -1.539 15.957) 16.031 2.842 ( 0.000 -0.882 -2.907) 3.038 2.842 ( 0.000 -0.882 2.907) 3.038 2.949 ( 0.000 0.191 -2.121) 2.129 2.949 ( 0.000 0.191 2.121) 2.129 3.084 ( 0.000 -4.711 -0.542) 4.742 3.084 ( 0.000 -4.711 0.542) 4.742 3.250 ( 0.000 -1.268 -1.248) 1.779 3.250 ( 0.000 -1.268 1.248) 1.779 3.410 ( 0.000 2.132 -1.748) 2.757 3.410 ( 0.000 2.132 1.748) 2.757 3.499 ( 0.000 1.555 -1.953) 2.496 3.499 ( 0.000 1.555 1.953) 2.496 4.006 ( 0.000 -11.439 -2.127) 11.635 4.006 ( 0.000 -11.439 2.127) 11.635 4.586 ( 0.000 2.019 -6.656) 6.955 4.586 ( 0.000 2.019 6.656) 6.955 4.796 ( 0.000 -1.511 -4.343) 4.598 4.796 ( 0.000 -1.511 4.343) 4.598 5.074 ( 0.000 4.822 -1.953) 5.203 5.074 ( 0.000 4.822 1.953) 5.203 5.343 ( 0.000 -1.131 -1.408) 1.806 5.343 ( 0.000 -1.131 1.408) 1.806 5.567 ( 0.000 2.758 -0.271) 2.771 5.567 ( 0.000 2.758 0.271) 2.771 6.012 ( 0.000 -3.740 -4.530) 5.875 6.012 ( 0.000 -3.740 4.530) 5.875 ======================= Grid point 247 (78/96) ======================= q-point: ( 0.17 0.10 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.210 ( 4.722 0.257 -9.470) 10.585 1.210 ( 4.722 0.257 9.470) 10.585 1.531 ( 4.500 6.638 -10.788) 13.442 1.531 ( 4.500 6.638 10.788) 13.442 2.253 ( 7.554 10.927 -18.100) 22.451 2.253 ( 7.554 10.927 18.100) 22.451 2.451 ( -9.909 1.898 -4.687) 11.124 2.451 ( -9.909 1.898 4.687) 11.124 2.578 ( -6.739 5.124 -6.140) 10.459 2.578 ( -6.739 5.124 6.140) 10.459 2.881 ( 3.222 -2.164 -2.658) 4.705 2.881 ( 3.222 -2.164 2.658) 4.705 2.962 ( 1.358 0.076 -2.122) 2.520 2.962 ( 1.358 0.076 2.122) 2.520 3.077 ( -1.057 -5.451 -3.078) 6.348 3.077 ( -1.057 -5.451 3.078) 6.348 3.267 ( 0.256 -0.853 -1.096) 1.412 3.267 ( 0.256 -0.853 1.096) 1.412 3.386 ( -1.470 1.821 -1.878) 3.001 3.386 ( -1.470 1.821 1.878) 3.001 3.480 ( -1.720 2.285 -1.147) 3.082 3.480 ( -1.720 2.285 1.147) 3.082 3.959 ( -4.042 -8.422 -1.966) 9.546 3.959 ( -4.042 -8.422 1.966) 9.546 4.614 ( 2.311 -0.235 -5.873) 6.315 4.614 ( 2.311 -0.235 5.873) 6.315 4.818 ( 1.572 -2.449 -3.848) 4.824 4.818 ( 1.572 -2.449 3.848) 4.824 5.081 ( 0.635 3.987 -1.443) 4.287 5.081 ( 0.635 3.987 1.443) 4.287 5.362 ( 1.527 0.843 -1.267) 2.156 5.362 ( 1.527 0.843 1.267) 2.156 5.600 ( 3.078 2.015 -0.313) 3.692 5.600 ( 3.078 2.015 0.313) 3.692 5.988 ( -2.093 -3.399 -3.332) 5.199 5.988 ( -2.093 -3.399 3.332) 5.199 ======================= Grid point 249 (79/96) ======================= q-point: ( 0.33 0.10 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.381 ( 11.489 2.569 -9.609) 15.196 1.381 ( 11.489 2.569 9.609) 15.196 1.659 ( 6.705 4.761 -10.790) 13.567 1.659 ( 6.705 4.761 10.790) 13.567 2.179 ( -12.847 3.840 -9.322) 16.331 2.179 ( -12.847 3.840 9.322) 16.331 2.266 ( -8.871 3.521 -6.254) 11.411 2.266 ( -8.871 3.521 6.254) 11.411 2.617 ( 10.992 6.980 -14.350) 19.378 2.617 ( 10.992 6.980 14.350) 19.378 2.928 ( 0.436 -2.932 -1.367) 3.264 2.928 ( 0.436 -2.932 1.367) 3.264 3.002 ( 1.805 0.109 -2.878) 3.399 3.002 ( 1.805 0.109 2.878) 3.399 3.045 ( -1.328 -2.351 -8.754) 9.161 3.045 ( -1.328 -2.351 8.754) 9.161 3.240 ( -1.927 -1.844 -2.301) 3.523 3.240 ( -1.927 -1.844 2.301) 3.523 3.320 ( -5.303 2.321 -2.063) 6.145 3.320 ( -5.303 2.321 2.063) 6.145 3.475 ( 1.454 1.313 -5.386) 5.731 3.475 ( 1.454 1.313 5.386) 5.731 3.868 ( -3.920 -3.512 -2.645) 5.891 3.868 ( -3.920 -3.512 2.645) 5.891 4.665 ( 2.244 -3.802 -3.535) 5.656 4.665 ( 2.244 -3.802 3.535) 5.656 4.841 ( 0.458 -3.701 -2.453) 4.464 4.841 ( 0.458 -3.701 2.453) 4.464 5.096 ( 0.719 3.111 -0.619) 3.252 5.096 ( 0.719 3.111 0.619) 3.252 5.391 ( 1.012 3.784 -0.834) 4.005 5.391 ( 1.012 3.784 0.834) 4.005 5.679 ( 3.904 1.202 -0.590) 4.128 5.679 ( 3.904 1.202 0.590) 4.128 5.938 ( -2.316 -3.134 -1.170) 4.069 5.938 ( -2.316 -3.134 1.170) 4.069 ======================= Grid point 251 (80/96) ======================= q-point: (-0.50 0.10 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.591 ( 0.000 4.174 -0.000) 4.174 1.591 ( -0.000 4.174 0.000) 4.174 1.708 ( -0.000 0.398 0.000) 0.398 1.708 ( 0.000 0.398 0.000) 0.398 2.013 ( 0.000 8.698 0.000) 8.698 2.013 ( 0.000 8.698 0.000) 8.698 2.130 ( 0.000 0.987 0.000) 0.987 2.130 ( 0.000 0.987 0.000) 0.987 2.837 ( 0.000 0.843 -0.000) 0.843 2.837 ( 0.000 0.843 0.000) 0.843 2.853 ( -0.000 1.937 -0.000) 1.937 2.853 ( -0.000 1.937 0.000) 1.937 3.019 ( 0.000 -0.790 0.000) 0.790 3.019 ( -0.000 -0.790 0.000) 0.790 3.041 ( 0.000 0.298 -0.000) 0.298 3.041 ( -0.000 0.298 0.000) 0.298 3.217 ( 0.000 2.003 0.000) 2.003 3.217 ( 0.000 2.003 0.000) 2.003 3.242 ( -0.000 -2.016 -0.000) 2.016 3.242 ( 0.000 -2.016 0.000) 2.016 3.497 ( 0.000 -0.103 0.000) 0.103 3.497 ( 0.000 -0.103 0.000) 0.103 3.823 ( 0.000 -1.079 0.000) 1.079 3.823 ( 0.000 -1.079 0.000) 1.079 4.691 ( 0.000 -5.424 0.000) 5.424 4.691 ( 0.000 -5.424 0.000) 5.424 4.843 ( 0.000 -4.061 0.000) 4.061 4.843 ( 0.000 -4.061 0.000) 4.061 5.105 ( 0.000 3.025 0.000) 3.025 5.105 ( 0.000 3.025 0.000) 3.025 5.402 ( 0.000 4.819 0.000) 4.819 5.402 ( 0.000 4.819 0.000) 4.819 5.728 ( 0.000 1.386 0.000) 1.386 5.728 ( 0.000 1.386 0.000) 1.386 5.909 ( 0.000 -3.452 0.000) 3.452 5.909 ( 0.000 -3.452 0.000) 3.452 ======================= Grid point 259 (81/96) ======================= q-point: ( 0.00 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.201 ( 0.000 5.582 -10.205) 11.632 1.201 ( 0.000 5.582 10.205) 11.632 1.679 ( 0.000 10.786 -6.206) 12.444 1.679 ( 0.000 10.786 6.206) 12.444 2.480 ( 0.000 15.002 -14.061) 20.561 2.480 ( 0.000 15.002 14.061) 20.561 2.617 ( 0.000 -0.643 -12.055) 12.072 2.617 ( 0.000 -0.643 12.055) 12.072 2.730 ( 0.000 5.991 -2.780) 6.604 2.730 ( 0.000 5.991 2.780) 6.604 2.850 ( 0.000 -6.715 -4.549) 8.111 2.850 ( 0.000 -6.715 4.549) 8.111 2.857 ( 0.000 2.402 -0.149) 2.406 2.857 ( 0.000 2.402 0.149) 2.406 3.060 ( 0.000 -0.444 -0.793) 0.909 3.060 ( 0.000 -0.444 0.793) 0.909 3.254 ( 0.000 2.555 -2.942) 3.896 3.254 ( 0.000 2.555 2.942) 3.896 3.372 ( 0.000 -3.668 -7.383) 8.244 3.372 ( 0.000 -3.668 7.383) 8.244 3.592 ( 0.000 5.414 -7.191) 9.001 3.592 ( 0.000 5.414 7.191) 9.001 3.747 ( 0.000 -12.005 -0.816) 12.033 3.747 ( 0.000 -12.005 0.816) 12.033 4.619 ( 0.000 0.463 -5.486) 5.505 4.619 ( 0.000 0.463 5.486) 5.505 4.754 ( 0.000 -2.609 -1.921) 3.240 4.754 ( 0.000 -2.609 1.921) 3.240 5.116 ( 0.000 -0.569 -0.396) 0.694 5.116 ( 0.000 -0.569 0.396) 0.694 5.339 ( 0.000 0.300 -0.350) 0.461 5.339 ( 0.000 0.300 0.350) 0.461 5.623 ( 0.000 2.002 -3.166) 3.746 5.623 ( 0.000 2.002 3.166) 3.746 5.934 ( 0.000 -2.838 -4.481) 5.304 5.934 ( 0.000 -2.838 4.481) 5.304 ======================= Grid point 261 (82/96) ======================= q-point: ( 0.17 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.274 ( 6.935 6.131 -9.455) 13.232 1.274 ( 6.935 6.131 9.455) 13.232 1.704 ( 2.649 9.814 -7.155) 12.431 1.704 ( 2.649 9.814 7.155) 12.431 2.453 ( -7.813 1.757 -11.652) 14.139 2.453 ( -7.813 1.757 11.652) 14.139 2.549 ( -1.356 11.972 -6.339) 13.614 2.549 ( -1.356 11.972 6.339) 13.614 2.732 ( -2.522 8.037 -4.604) 9.600 2.732 ( -2.522 8.037 4.604) 9.600 2.840 ( 0.991 -1.980 -1.138) 2.489 2.840 ( 0.991 -1.980 1.138) 2.489 2.878 ( 3.061 -5.425 -2.526) 6.722 2.878 ( 3.061 -5.425 2.526) 6.722 3.031 ( -1.158 -0.122 -2.401) 2.668 3.031 ( -1.158 -0.122 2.401) 2.668 3.238 ( -1.793 -1.947 -5.046) 5.698 3.238 ( -1.793 -1.947 5.046) 5.698 3.419 ( 2.589 2.249 -5.642) 6.602 3.419 ( 2.589 2.249 5.642) 6.602 3.548 ( -3.501 3.540 -4.731) 6.868 3.548 ( -3.501 3.540 4.731) 6.868 3.755 ( 0.590 -9.645 -2.534) 9.989 3.755 ( 0.590 -9.645 2.534) 9.989 4.614 ( -0.575 -0.402 -5.374) 5.419 4.614 ( -0.575 -0.402 5.374) 5.419 4.767 ( 1.079 -2.457 -1.418) 3.035 4.767 ( 1.079 -2.457 1.418) 3.035 5.108 ( -0.403 -0.790 -0.865) 1.239 5.108 ( -0.403 -0.790 0.865) 1.239 5.380 ( 3.235 -0.060 -1.441) 3.542 5.380 ( 3.235 -0.060 1.441) 3.542 5.647 ( 2.344 2.031 -2.777) 4.163 5.647 ( 2.344 2.031 2.777) 4.163 5.919 ( -1.363 -2.311 -3.617) 4.503 5.919 ( -1.363 -2.311 3.617) 4.503 ======================= Grid point 263 (83/96) ======================= q-point: ( 0.33 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.476 ( 12.066 6.460 -8.713) 16.225 1.476 ( 12.066 6.460 8.713) 16.225 1.784 ( 3.824 7.170 -6.266) 10.261 1.784 ( 3.824 7.170 6.266) 10.261 2.241 ( -10.303 2.262 -9.903) 14.468 2.241 ( -10.303 2.262 9.903) 14.468 2.388 ( -11.385 6.470 -5.807) 14.325 2.388 ( -11.385 6.470 5.807) 14.325 2.798 ( 5.611 7.960 -9.029) 13.281 2.798 ( 5.611 7.960 9.029) 13.281 2.863 ( 1.432 -3.089 -3.081) 4.592 2.863 ( 1.432 -3.089 3.081) 4.592 2.963 ( 4.323 -2.676 -3.477) 6.160 2.963 ( 4.323 -2.676 3.477) 6.160 3.025 ( 0.325 1.268 -3.725) 3.948 3.025 ( 0.325 1.268 3.725) 3.948 3.196 ( -1.601 -2.422 -3.761) 4.752 3.196 ( -1.601 -2.422 3.761) 4.752 3.386 ( -5.683 3.987 -1.936) 7.207 3.386 ( -5.683 3.987 1.936) 7.207 3.514 ( 0.360 2.396 -5.330) 5.855 3.514 ( 0.360 2.396 5.330) 5.855 3.767 ( 0.477 -5.535 -2.408) 6.055 3.767 ( 0.477 -5.535 2.408) 6.055 4.597 ( -0.869 -2.719 -3.462) 4.487 4.597 ( -0.869 -2.719 3.462) 4.487 4.787 ( 0.678 -1.541 -0.612) 1.792 4.787 ( 0.678 -1.541 0.612) 1.792 5.108 ( 0.355 -1.452 -0.727) 1.662 5.108 ( 0.355 -1.452 0.727) 1.662 5.441 ( 2.119 -0.329 -1.142) 2.430 5.441 ( 2.119 -0.329 1.142) 2.430 5.715 ( 3.879 2.004 -1.754) 4.705 5.715 ( 3.879 2.004 1.754) 4.705 5.881 ( -2.291 -1.481 -1.846) 3.294 5.881 ( -2.291 -1.481 1.846) 3.294 ======================= Grid point 265 (84/96) ======================= q-point: (-0.50 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.721 ( -0.000 8.165 -0.000) 8.165 1.721 ( 0.000 8.165 -0.000) 8.165 1.743 ( -0.000 3.034 0.000) 3.034 1.743 ( 0.000 3.034 0.000) 3.034 2.150 ( 0.000 0.991 -0.000) 0.991 2.150 ( -0.000 0.991 0.000) 0.991 2.210 ( -0.000 8.964 0.000) 8.964 2.210 ( 0.000 8.964 0.000) 8.964 2.849 ( 0.000 -0.859 -0.000) 0.859 2.849 ( 0.000 -0.859 0.000) 0.859 2.896 ( 0.000 -0.321 0.000) 0.321 2.896 ( 0.000 -0.321 0.000) 0.321 3.019 ( 0.000 -0.865 -0.000) 0.865 3.019 ( -0.000 -0.865 0.000) 0.865 3.035 ( -0.000 3.614 -0.000) 3.614 3.035 ( 0.000 3.614 0.000) 3.614 3.197 ( -0.000 -2.020 0.000) 2.020 3.197 ( 0.000 -2.020 0.000) 2.020 3.285 ( 0.000 4.522 0.000) 4.522 3.285 ( 0.000 4.522 0.000) 4.522 3.519 ( 0.000 2.343 0.000) 2.343 3.519 ( 0.000 2.343 0.000) 2.343 3.772 ( 0.000 -3.541 -0.000) 3.541 3.772 ( 0.000 -3.541 0.000) 3.541 4.587 ( 0.000 -3.962 0.000) 3.962 4.587 ( 0.000 -3.962 0.000) 3.962 4.794 ( 0.000 -1.004 -0.000) 1.004 4.794 ( 0.000 -1.004 0.000) 1.004 5.114 ( 0.000 -1.815 0.000) 1.815 5.114 ( 0.000 -1.815 0.000) 1.815 5.463 ( 0.000 -0.317 0.000) 0.317 5.463 ( 0.000 -0.317 0.000) 0.317 5.775 ( 0.000 2.837 0.000) 2.837 5.775 ( 0.000 2.837 0.000) 2.837 5.841 ( -0.000 -2.036 0.000) 2.036 5.841 ( 0.000 -2.036 0.000) 2.036 ======================= Grid point 273 (85/96) ======================= q-point: ( 0.00 0.30 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.390 ( 0.000 11.898 -7.577) 14.106 1.390 ( 0.000 11.898 7.577) 14.106 1.925 ( 0.000 12.252 -6.105) 13.689 1.925 ( 0.000 12.252 6.105) 13.689 2.555 ( 0.000 -2.205 -10.098) 10.336 2.555 ( 0.000 -2.205 10.098) 10.336 2.661 ( 0.000 -5.314 -3.848) 6.561 2.661 ( 0.000 -5.314 3.848) 6.561 2.708 ( 0.000 -0.503 -0.403) 0.645 2.708 ( 0.000 -0.503 0.403) 0.645 2.923 ( 0.000 9.348 -7.732) 12.132 2.923 ( 0.000 9.348 7.732) 12.132 2.943 ( 0.000 1.520 -0.618) 1.641 2.943 ( 0.000 1.520 0.618) 1.641 3.024 ( 0.000 1.527 -0.626) 1.651 3.024 ( 0.000 1.527 0.626) 1.651 3.302 ( 0.000 -1.112 -8.667) 8.738 3.302 ( 0.000 -1.112 8.667) 8.738 3.365 ( 0.000 5.739 -0.103) 5.739 3.365 ( 0.000 5.739 0.103) 5.739 3.515 ( 0.000 -8.302 -0.933) 8.354 3.515 ( 0.000 -8.302 0.933) 8.354 3.710 ( 0.000 4.298 -6.920) 8.146 3.710 ( 0.000 4.298 6.920) 8.146 4.600 ( 0.000 -1.893 -2.096) 2.824 4.600 ( 0.000 -1.893 2.096) 2.824 4.685 ( 0.000 -3.858 -0.184) 3.863 4.685 ( 0.000 -3.858 0.184) 3.863 5.096 ( 0.000 -0.833 -0.250) 0.870 5.096 ( 0.000 -0.833 0.250) 0.870 5.323 ( 0.000 -1.877 -1.292) 2.279 5.323 ( 0.000 -1.877 1.292) 2.279 5.642 ( 0.000 0.114 -4.280) 4.281 5.642 ( 0.000 0.114 4.280) 4.281 5.906 ( 0.000 -0.236 -3.894) 3.901 5.906 ( 0.000 -0.236 3.894) 3.901 ======================= Grid point 275 (86/96) ======================= q-point: ( 0.17 0.30 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.460 ( 6.481 11.175 -8.112) 15.254 1.460 ( 6.481 11.175 8.112) 15.254 1.932 ( 0.820 11.467 -5.918) 12.930 1.932 ( 0.820 11.467 5.918) 12.930 2.472 ( -7.208 0.715 -10.674) 12.900 2.472 ( -7.208 0.715 10.674) 12.900 2.634 ( -3.027 -4.871 -2.103) 6.108 2.634 ( -3.027 -4.871 2.103) 6.108 2.731 ( -0.354 -3.893 -2.800) 4.808 2.731 ( -0.354 -3.893 2.800) 4.808 2.869 ( -4.395 2.129 -6.139) 7.845 2.869 ( -4.395 2.129 6.139) 7.845 2.966 ( 3.296 8.559 -6.268) 11.109 2.966 ( 3.296 8.559 6.268) 11.109 3.003 ( 0.440 -1.264 -0.986) 1.663 3.003 ( 0.440 -1.264 0.986) 1.663 3.242 ( -2.495 4.076 -4.314) 6.438 3.242 ( -2.495 4.076 4.314) 6.438 3.476 ( 5.042 1.900 -4.900) 7.283 3.476 ( 5.042 1.900 4.900) 7.283 3.545 ( 1.945 -4.307 -1.452) 4.944 3.545 ( 1.945 -4.307 1.452) 4.944 3.663 ( -2.990 2.448 -4.387) 5.846 3.663 ( -2.990 2.448 4.387) 5.846 4.587 ( -1.403 -1.860 -2.485) 3.407 4.587 ( -1.403 -1.860 2.485) 3.407 4.707 ( 2.046 -3.370 -1.553) 4.237 4.707 ( 2.046 -3.370 1.553) 4.237 5.089 ( -0.603 -0.545 -0.972) 1.267 5.089 ( -0.603 -0.545 0.972) 1.267 5.340 ( 1.456 -3.367 -1.496) 3.962 5.340 ( 1.456 -3.367 1.496) 3.962 5.674 ( 2.939 0.625 -3.716) 4.779 5.674 ( 2.939 0.625 3.716) 4.779 5.901 ( -0.537 0.097 -3.412) 3.455 5.901 ( -0.537 0.097 3.412) 3.455 ======================= Grid point 277 (87/96) ======================= q-point: ( 0.33 0.30 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.643 ( 10.655 9.255 -9.200) 16.847 1.643 ( 10.655 9.255 9.200) 16.847 1.961 ( 1.361 9.587 -5.292) 11.035 1.961 ( 1.361 9.587 5.292) 11.035 2.288 ( -9.443 2.314 -9.402) 13.525 2.288 ( -9.443 2.314 9.402) 13.525 2.477 ( -9.309 1.804 -4.946) 10.695 2.477 ( -9.309 1.804 4.946) 10.695 2.742 ( 1.872 -6.871 -6.093) 9.372 2.742 ( 1.872 -6.871 6.093) 9.372 2.822 ( -1.427 -3.747 -7.953) 8.906 2.822 ( -1.427 -3.747 7.953) 8.906 3.023 ( 1.449 -1.556 -1.686) 2.713 3.023 ( 1.449 -1.556 1.686) 2.713 3.062 ( 4.143 5.093 -3.409) 7.398 3.062 ( 4.143 5.093 3.409) 7.398 3.208 ( -0.208 6.531 -1.913) 6.809 3.208 ( -0.208 6.531 1.913) 6.809 3.480 ( -5.190 4.459 -3.548) 7.708 3.480 ( -5.190 4.459 3.548) 7.708 3.560 ( 1.992 1.414 -4.945) 5.515 3.560 ( 1.992 1.414 4.945) 5.515 3.675 ( 2.310 -2.086 -1.299) 3.373 3.675 ( 2.310 -2.086 1.299) 3.373 4.552 ( -1.570 -1.466 -1.731) 2.759 4.552 ( -1.570 -1.466 1.731) 2.759 4.750 ( 1.566 -2.754 -1.689) 3.590 4.750 ( 1.566 -2.754 1.689) 3.590 5.076 ( -0.501 -0.759 -0.961) 1.323 5.076 ( -0.501 -0.759 0.961) 1.323 5.371 ( 1.247 -5.368 -1.112) 5.621 5.371 ( 1.247 -5.368 1.112) 5.621 5.752 ( 4.150 1.305 -2.566) 5.051 5.752 ( 4.150 1.305 2.566) 5.051 5.880 ( -1.571 0.774 -2.401) 2.972 5.880 ( -1.571 0.774 2.401) 2.972 ======================= Grid point 279 (88/96) ======================= q-point: (-0.50 0.30 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.836 ( 0.000 5.806 0.000) 5.806 1.836 ( 0.000 5.806 0.000) 5.806 1.923 ( -0.000 10.748 0.000) 10.748 1.923 ( 0.000 10.748 0.000) 10.748 2.178 ( 0.000 1.717 -0.000) 1.717 2.178 ( -0.000 1.717 0.000) 1.717 2.358 ( -0.000 4.966 0.000) 4.966 2.358 ( 0.000 4.966 0.000) 4.966 2.784 ( 0.000 -8.217 -0.000) 8.217 2.784 ( 0.000 -8.217 0.000) 8.217 2.789 ( -0.000 -4.240 -0.000) 4.240 2.789 ( -0.000 -4.240 0.000) 4.240 3.042 ( 0.000 1.122 -0.000) 1.122 3.042 ( 0.000 1.122 0.000) 1.122 3.098 ( -0.000 -1.878 0.000) 1.878 3.098 ( 0.000 -1.878 0.000) 1.878 3.232 ( -0.000 8.250 0.000) 8.250 3.232 ( 0.000 8.250 0.000) 8.250 3.401 ( -0.000 6.011 0.000) 6.011 3.401 ( 0.000 6.011 0.000) 6.011 3.584 ( 0.000 3.613 0.000) 3.613 3.584 ( 0.000 3.613 0.000) 3.613 3.700 ( -0.000 -2.664 -0.000) 2.664 3.700 ( 0.000 -2.664 0.000) 2.664 4.534 ( 0.000 -1.126 -0.000) 1.126 4.534 ( 0.000 -1.126 0.000) 1.126 4.766 ( 0.000 -2.576 -0.000) 2.576 4.766 ( 0.000 -2.576 0.000) 2.576 5.071 ( 0.000 -1.144 0.000) 1.144 5.071 ( 0.000 -1.144 0.000) 1.144 5.385 ( 0.000 -5.999 0.000) 5.999 5.385 ( 0.000 -5.999 0.000) 5.999 5.828 ( 0.000 1.904 -0.000) 1.904 5.828 ( -0.000 1.904 0.000) 1.904 5.834 ( -0.000 0.702 -0.000) 0.702 5.834 ( 0.000 0.702 0.000) 0.702 ======================= Grid point 287 (89/96) ======================= q-point: ( 0.00 0.40 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.665 ( 0.000 13.490 -3.128) 13.848 1.665 ( 0.000 13.490 3.128) 13.848 2.136 ( 0.000 4.711 -2.070) 5.146 2.136 ( 0.000 4.711 2.070) 5.146 2.469 ( 0.000 -1.973 -1.516) 2.488 2.469 ( 0.000 -1.973 1.516) 2.488 2.603 ( 0.000 0.295 -5.677) 5.684 2.603 ( 0.000 0.295 5.677) 5.684 2.687 ( 0.000 -1.915 -2.268) 2.968 2.687 ( 0.000 -1.915 2.268) 2.968 2.812 ( 0.000 -8.749 -0.285) 8.753 2.812 ( 0.000 -8.749 0.285) 8.753 3.048 ( 0.000 2.073 -0.145) 2.078 3.048 ( 0.000 2.073 0.145) 2.078 3.145 ( 0.000 4.696 -4.354) 6.403 3.145 ( 0.000 4.696 4.354) 6.403 3.301 ( 0.000 -1.158 -4.411) 4.560 3.301 ( 0.000 -1.158 4.411) 4.560 3.382 ( 0.000 -0.554 -0.046) 0.556 3.382 ( 0.000 -0.554 0.046) 0.556 3.535 ( 0.000 7.498 -0.784) 7.539 3.535 ( 0.000 7.498 0.784) 7.539 3.768 ( 0.000 0.916 -3.644) 3.758 3.768 ( 0.000 0.916 3.644) 3.758 4.563 ( 0.000 -1.185 -0.057) 1.186 4.563 ( 0.000 -1.185 0.057) 1.186 4.608 ( 0.000 -3.074 -0.947) 3.217 4.608 ( 0.000 -3.074 0.947) 3.217 5.078 ( 0.000 -0.980 -0.528) 1.113 5.078 ( 0.000 -0.980 0.528) 1.113 5.281 ( 0.000 -1.581 -1.225) 2.000 5.281 ( 0.000 -1.581 1.225) 2.000 5.640 ( 0.000 -0.167 -2.746) 2.751 5.640 ( 0.000 -0.167 2.746) 2.751 5.905 ( 0.000 -0.060 -2.364) 2.364 5.905 ( 0.000 -0.060 2.364) 2.364 ======================= Grid point 289 (90/96) ======================= q-point: ( 0.17 0.40 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.717 ( 4.802 12.661 -5.259) 14.526 1.717 ( 4.802 12.661 5.259) 14.526 2.131 ( -0.208 4.673 -3.369) 5.764 2.131 ( -0.208 4.673 3.369) 5.764 2.463 ( -1.730 -0.543 -3.179) 3.660 2.463 ( -1.730 -0.543 3.179) 3.660 2.553 ( -3.820 0.333 -4.363) 5.808 2.553 ( -3.820 0.333 4.363) 5.809 2.661 ( -2.527 -3.301 -1.742) 4.507 2.661 ( -2.527 -3.301 1.742) 4.507 2.799 ( -2.422 -8.102 -6.968) 10.957 2.799 ( -2.422 -8.102 6.968) 10.957 2.948 ( -5.064 -0.554 -1.491) 5.308 2.948 ( -5.064 -0.554 1.491) 5.308 3.143 ( 0.862 4.936 -3.546) 6.138 3.143 ( 0.862 4.936 3.546) 6.138 3.353 ( 2.875 2.495 -2.412) 4.507 3.353 ( 2.875 2.495 2.412) 4.507 3.468 ( 4.683 1.672 -1.194) 5.114 3.468 ( 4.683 1.672 1.194) 5.114 3.542 ( 1.323 1.937 -1.661) 2.874 3.542 ( 1.323 1.937 1.661) 2.874 3.726 ( -2.809 2.506 -1.484) 4.046 3.726 ( -2.809 2.506 1.484) 4.046 4.555 ( -0.842 -0.929 -0.588) 1.384 4.555 ( -0.842 -0.929 0.588) 1.384 4.634 ( 2.181 -3.157 -1.563) 4.144 4.634 ( 2.181 -3.157 1.563) 4.144 5.083 ( 0.353 -0.223 -0.691) 0.807 5.083 ( 0.353 -0.223 0.691) 0.807 5.270 ( -0.852 -2.677 -1.345) 3.115 5.270 ( -0.852 -2.677 1.345) 3.115 5.680 ( 3.531 0.022 -2.438) 4.291 5.680 ( 3.531 0.022 2.438) 4.291 5.904 ( -0.152 0.058 -2.142) 2.148 5.904 ( -0.152 0.058 2.142) 2.148 ======================= Grid point 291 (91/96) ======================= q-point: ( 0.33 0.40 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.852 ( 7.807 10.373 -7.836) 15.164 1.852 ( 7.807 10.373 7.836) 15.164 2.140 ( 0.955 4.753 -5.000) 6.965 2.140 ( 0.955 4.753 5.000) 6.965 2.343 ( -8.581 3.824 -8.115) 12.414 2.343 ( -8.581 3.824 8.115) 12.414 2.478 ( -4.479 -0.860 -3.331) 5.648 2.478 ( -4.479 -0.860 3.331) 5.648 2.614 ( -0.570 -4.407 -1.784) 4.789 2.614 ( -0.570 -4.407 1.784) 4.789 2.723 ( -3.057 -5.964 -8.105) 10.516 2.723 ( -3.057 -5.964 8.105) 10.516 2.940 ( 2.972 -3.962 -1.982) 5.335 2.940 ( 2.972 -3.962 1.982) 5.335 3.134 ( -3.009 1.728 -2.640) 4.360 3.134 ( -3.009 1.728 2.640) 4.360 3.385 ( 1.475 6.975 -1.513) 7.288 3.385 ( 1.475 6.975 1.513) 7.288 3.537 ( -1.604 0.800 -0.632) 1.900 3.537 ( -1.604 0.800 0.632) 1.900 3.574 ( 4.875 1.212 -0.598) 5.059 3.574 ( 4.875 1.212 0.598) 5.059 3.702 ( -0.105 3.053 -1.968) 3.634 3.702 ( -0.105 3.053 1.968) 3.634 4.539 ( -0.479 0.193 -0.479) 0.704 4.539 ( -0.479 0.193 0.479) 0.704 4.672 ( 1.044 -4.056 -1.335) 4.396 4.672 ( 1.044 -4.056 1.335) 4.396 5.086 ( -0.059 1.465 -0.558) 1.569 5.086 ( -0.059 1.465 0.558) 1.569 5.257 ( -0.304 -4.893 -1.117) 5.028 5.257 ( -0.304 -4.893 1.117) 5.028 5.768 ( 4.483 0.315 -1.796) 4.840 5.768 ( 4.483 0.315 1.796) 4.840 5.893 ( -1.172 0.277 -1.678) 2.065 5.893 ( -1.172 0.277 1.678) 2.065 ======================= Grid point 293 (92/96) ======================= q-point: (-0.50 0.40 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.980 ( 0.000 7.655 0.000) 7.655 1.980 ( 0.000 7.655 0.000) 7.655 2.136 ( 0.000 7.348 -0.000) 7.348 2.136 ( 0.000 7.348 0.000) 7.348 2.225 ( -0.000 3.747 0.000) 3.747 2.225 ( 0.000 3.747 0.000) 3.747 2.412 ( 0.000 0.006 0.000) 0.006 2.412 ( 0.000 0.006 0.000) 0.006 2.619 ( 0.000 -6.166 0.000) 6.166 2.619 ( -0.000 -6.166 0.000) 6.166 2.689 ( 0.000 -5.201 -0.000) 5.201 2.689 ( 0.000 -5.201 0.000) 5.201 3.030 ( -0.000 -3.016 -0.000) 3.016 3.030 ( 0.000 -3.016 -0.000) 3.016 3.037 ( -0.000 -1.413 0.000) 1.413 3.037 ( 0.000 -1.413 0.000) 1.413 3.417 ( -0.000 7.391 0.000) 7.391 3.417 ( 0.000 7.391 0.000) 7.391 3.500 ( -0.000 2.834 0.000) 2.834 3.500 ( 0.000 2.834 0.000) 2.834 3.660 ( 0.000 3.228 -0.000) 3.228 3.660 ( -0.000 3.228 0.000) 3.228 3.678 ( -0.000 0.514 -0.000) 0.514 3.678 ( 0.000 0.514 0.000) 0.514 4.535 ( 0.000 1.181 -0.000) 1.181 4.535 ( 0.000 1.181 0.000) 1.181 4.680 ( -0.000 -4.989 0.000) 4.989 4.680 ( 0.000 -4.989 0.000) 4.989 5.085 ( 0.000 2.214 0.000) 2.214 5.085 ( 0.000 2.214 0.000) 2.214 5.255 ( 0.000 -5.820 0.000) 5.820 5.255 ( 0.000 -5.820 0.000) 5.820 5.847 ( -0.000 0.405 -0.000) 0.405 5.847 ( 0.000 0.405 0.000) 0.405 5.851 ( 0.000 0.400 -0.000) 0.400 5.851 ( 0.000 0.400 0.000) 0.400 ======================= Grid point 301 (93/96) ======================= q-point: ( 0.00 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.866 ( 0.000 -0.000 0.000) 0.000 1.866 ( 0.000 0.000 0.000) 0.000 2.097 ( 0.000 0.000 0.000) 0.000 2.097 ( 0.000 0.000 0.000) 0.000 2.567 ( 0.000 -0.000 0.000) 0.000 2.567 ( 0.000 0.000 0.000) 0.000 2.611 ( 0.000 -0.000 -0.000) 0.000 2.611 ( 0.000 0.000 0.000) 0.000 2.627 ( 0.000 -0.000 -0.000) 0.000 2.627 ( 0.000 0.000 0.000) 0.000 2.668 ( 0.000 0.000 0.000) 0.000 2.668 ( 0.000 0.000 0.000) 0.000 3.063 ( 0.000 0.000 -0.000) 0.000 3.063 ( 0.000 0.000 0.000) 0.000 3.190 ( 0.000 0.000 0.000) 0.000 3.190 ( 0.000 0.000 0.000) 0.000 3.286 ( 0.000 0.000 0.000) 0.000 3.286 ( 0.000 0.000 0.000) 0.000 3.382 ( 0.000 0.000 0.000) 0.000 3.382 ( 0.000 0.000 0.000) 0.000 3.647 ( 0.000 0.000 0.000) 0.000 3.647 ( 0.000 0.000 0.000) 0.000 3.759 ( 0.000 0.000 -0.000) 0.000 3.759 ( 0.000 0.000 0.000) 0.000 4.556 ( 0.000 -0.000 -0.000) 0.000 4.556 ( 0.000 0.000 0.000) 0.000 4.570 ( 0.000 0.000 0.000) 0.000 4.570 ( 0.000 0.000 0.000) 0.000 5.064 ( 0.000 0.000 0.000) 0.000 5.064 ( 0.000 0.000 0.000) 0.000 5.265 ( 0.000 0.000 0.000) 0.000 5.265 ( 0.000 0.000 0.000) 0.000 5.638 ( 0.000 0.000 0.000) 0.000 5.638 ( 0.000 0.000 0.000) 0.000 5.904 ( 0.000 0.000 -0.000) 0.000 5.904 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 305 (94/96) ======================= q-point: ( 0.17 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.911 ( 4.107 -0.000 -0.000) 4.107 1.911 ( 4.107 0.000 0.000) 4.107 2.096 ( 0.076 0.000 0.000) 0.076 2.096 ( 0.076 0.000 0.000) 0.076 2.559 ( -1.658 -0.000 0.000) 1.658 2.559 ( -1.658 0.000 0.000) 1.658 2.581 ( -3.629 0.000 0.000) 3.629 2.581 ( -3.629 0.000 0.000) 3.629 2.616 ( -0.965 -0.000 -0.000) 0.965 2.616 ( -0.965 0.000 -0.000) 0.965 2.618 ( -3.188 -0.000 0.000) 3.188 2.618 ( -3.188 0.000 0.000) 3.188 2.943 ( -6.848 0.000 -0.000) 6.848 2.943 ( -6.848 0.000 0.000) 6.848 3.191 ( 0.288 0.000 0.000) 0.288 3.191 ( 0.288 0.000 0.000) 0.288 3.367 ( 5.693 0.000 -0.000) 5.693 3.367 ( 5.693 0.000 0.000) 5.693 3.483 ( 5.845 0.000 0.000) 5.845 3.483 ( 5.845 0.000 0.000) 5.845 3.592 ( -3.661 0.000 -0.000) 3.661 3.592 ( -3.661 0.000 0.000) 3.661 3.750 ( -0.612 0.000 0.000) 0.612 3.750 ( -0.612 0.000 0.000) 0.612 4.548 ( -0.511 -0.000 -0.000) 0.511 4.548 ( -0.511 0.000 -0.000) 0.511 4.596 ( 1.893 -0.000 0.000) 1.893 4.596 ( 1.893 0.000 0.000) 1.893 5.079 ( 1.344 0.000 0.000) 1.344 5.079 ( 1.344 0.000 0.000) 1.344 5.242 ( -2.041 0.000 0.000) 2.041 5.242 ( -2.041 0.000 0.000) 2.041 5.679 ( 3.668 0.000 0.000) 3.668 5.679 ( 3.668 0.000 0.000) 3.668 5.904 ( -0.055 0.000 0.000) 0.055 5.904 ( -0.055 0.000 0.000) 0.055 ======================= Grid point 309 (95/96) ======================= q-point: ( 0.33 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.024 ( 6.333 -0.000 -0.000) 6.333 2.024 ( 6.333 0.000 -0.000) 6.333 2.112 ( 1.573 -0.000 0.000) 1.573 2.112 ( 1.573 0.000 0.000) 1.573 2.454 ( -7.041 -0.000 0.000) 7.041 2.454 ( -7.041 0.000 0.000) 7.041 2.458 ( -7.147 -0.000 -0.000) 7.147 2.458 ( -7.147 0.000 -0.000) 7.147 2.586 ( -0.541 -0.000 -0.000) 0.541 2.586 ( -0.541 0.000 -0.000) 0.541 2.598 ( -0.726 -0.000 0.000) 0.726 2.598 ( -0.726 0.000 0.000) 0.726 2.897 ( 2.537 0.000 0.000) 2.537 2.897 ( 2.537 0.000 0.000) 2.537 3.149 ( -5.308 0.000 0.000) 5.308 3.149 ( -5.308 0.000 0.000) 5.308 3.451 ( 2.628 0.000 -0.000) 2.628 3.451 ( 2.628 0.000 0.000) 2.628 3.547 ( 0.109 0.000 0.000) 0.109 3.547 ( 0.109 0.000 0.000) 0.109 3.597 ( 4.474 0.000 -0.000) 4.474 3.597 ( 4.474 0.000 -0.000) 4.474 3.740 ( -0.741 0.000 0.000) 0.741 3.740 ( -0.741 0.000 0.000) 0.741 4.549 ( 0.926 -0.000 -0.000) 0.926 4.549 ( 0.926 0.000 -0.000) 0.926 4.617 ( -0.369 -0.000 -0.000) 0.369 4.617 ( -0.369 0.000 0.000) 0.369 5.114 ( 1.814 0.000 0.000) 1.814 5.114 ( 1.814 0.000 0.000) 1.814 5.194 ( -2.282 0.000 0.000) 2.282 5.194 ( -2.282 0.000 0.000) 2.282 5.770 ( 4.580 0.000 0.000) 4.580 5.770 ( 4.580 0.000 0.000) 4.580 5.894 ( -1.083 0.000 0.000) 1.083 5.894 ( -1.083 0.000 0.000) 1.083 ======================= Grid point 313 (96/96) ======================= q-point: (-0.50 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.129 ( -0.341 -5.455 0.000) 5.465 2.129 ( -0.341 -5.455 -0.000) 5.465 2.129 ( 0.341 5.455 0.000) 5.465 2.129 ( 0.341 5.455 0.000) 5.465 2.356 ( -0.000 -5.383 0.000) 5.383 2.356 ( -0.000 -5.383 0.000) 5.383 2.356 ( 0.000 5.383 -0.000) 5.383 2.356 ( 0.000 5.383 0.000) 5.383 2.586 ( -0.022 -3.239 0.000) 3.240 2.586 ( -0.022 -3.239 0.000) 3.240 2.586 ( 0.022 3.239 -0.000) 3.240 2.586 ( 0.022 3.239 0.000) 3.240 3.007 ( -6.933 -0.154 0.000) 6.935 3.007 ( -6.933 -0.154 0.000) 6.935 3.007 ( 6.933 0.154 0.000) 6.935 3.007 ( 6.933 0.154 0.000) 6.935 3.512 ( -1.791 -1.376 0.000) 2.259 3.512 ( -1.791 -1.376 0.000) 2.259 3.512 ( 1.791 1.376 -0.000) 2.259 3.512 ( 1.791 1.376 0.000) 2.259 3.695 ( -3.791 -0.007 -0.000) 3.791 3.695 ( -3.791 -0.007 0.000) 3.791 3.695 ( 3.791 0.007 0.000) 3.791 3.695 ( 3.791 0.007 0.000) 3.791 4.585 ( -0.622 -3.483 -0.000) 3.538 4.585 ( -0.622 -3.483 0.000) 3.538 4.585 ( 0.622 3.483 0.000) 3.538 4.585 ( 0.622 3.483 0.000) 3.538 5.152 ( -0.412 -3.967 0.000) 3.989 5.152 ( -0.412 -3.967 0.000) 3.989 5.152 ( 0.412 3.967 0.000) 3.989 5.152 ( 0.412 3.967 0.000) 3.989 5.852 ( -3.053 -0.013 0.000) 3.053 5.852 ( -3.053 -0.013 0.000) 3.053 5.852 ( 3.053 0.013 0.000) 3.053 5.852 ( 3.053 0.013 0.000) 3.053 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/12960 10.0 353.414 289.822 439.378 0.000 0.000 -0.000 3/12960 20.0 63.776 66.720 65.717 0.000 0.000 -0.000 3/12960 30.0 23.476 28.539 24.493 0.000 0.000 0.000 3/12960 40.0 13.339 17.316 14.087 0.000 0.000 0.000 3/12960 50.0 9.141 12.226 9.686 0.000 0.000 0.000 3/12960 60.0 6.924 9.414 7.335 0.000 0.000 0.000 3/12960 70.0 5.577 7.661 5.901 0.000 0.000 0.000 3/12960 80.0 4.676 6.470 4.943 0.000 0.000 0.000 3/12960 90.0 4.034 5.611 4.260 0.000 0.000 0.000 3/12960 100.0 3.553 4.960 3.749 0.000 0.000 0.000 3/12960 110.0 3.178 4.450 3.351 0.000 0.000 0.000 3/12960 120.0 2.877 4.039 3.033 0.000 0.000 0.000 3/12960 130.0 2.631 3.700 2.772 0.000 0.000 0.000 3/12960 140.0 2.425 3.416 2.554 0.000 0.000 0.000 3/12960 150.0 2.249 3.173 2.369 0.000 0.000 0.000 3/12960 160.0 2.099 2.963 2.210 0.000 0.000 0.000 3/12960 170.0 1.967 2.780 2.071 0.000 0.000 0.000 3/12960 180.0 1.852 2.619 1.949 0.000 0.000 0.000 3/12960 190.0 1.750 2.476 1.842 0.000 0.000 0.000 3/12960 200.0 1.658 2.349 1.745 0.000 0.000 0.000 3/12960 210.0 1.576 2.234 1.659 0.000 0.000 0.000 3/12960 220.0 1.502 2.129 1.581 0.000 0.000 0.000 3/12960 230.0 1.435 2.035 1.510 0.000 0.000 0.000 3/12960 240.0 1.373 1.948 1.445 0.000 0.000 0.000 3/12960 250.0 1.317 1.869 1.386 0.000 0.000 0.000 3/12960 260.0 1.265 1.796 1.331 0.000 0.000 0.000 3/12960 270.0 1.218 1.729 1.281 0.000 0.000 0.000 3/12960 280.0 1.173 1.666 1.234 0.000 0.000 0.000 3/12960 290.0 1.132 1.608 1.191 0.000 0.000 0.000 3/12960 300.0 1.094 1.554 1.151 0.000 0.000 0.000 3/12960 310.0 1.058 1.503 1.113 0.000 0.000 0.000 3/12960 320.0 1.025 1.456 1.078 0.000 0.000 0.000 3/12960 330.0 0.993 1.411 1.045 0.000 0.000 0.000 3/12960 340.0 0.964 1.370 1.014 0.000 0.000 0.000 3/12960 350.0 0.936 1.330 0.985 0.000 0.000 0.000 3/12960 360.0 0.910 1.293 0.957 0.000 0.000 0.000 3/12960 370.0 0.885 1.258 0.931 0.000 0.000 0.000 3/12960 380.0 0.861 1.225 0.906 0.000 0.000 0.000 3/12960 390.0 0.839 1.193 0.883 0.000 0.000 0.000 3/12960 400.0 0.818 1.163 0.861 0.000 0.000 0.000 3/12960 410.0 0.798 1.135 0.839 0.000 0.000 0.000 3/12960 420.0 0.779 1.108 0.819 0.000 0.000 0.000 3/12960 430.0 0.761 1.082 0.800 0.000 0.000 0.000 3/12960 440.0 0.743 1.057 0.782 0.000 0.000 0.000 3/12960 450.0 0.727 1.034 0.765 0.000 0.000 0.000 3/12960 460.0 0.711 1.011 0.748 0.000 0.000 0.000 3/12960 470.0 0.696 0.990 0.732 0.000 0.000 0.000 3/12960 480.0 0.681 0.969 0.717 0.000 0.000 0.000 3/12960 490.0 0.667 0.949 0.702 0.000 0.000 0.000 3/12960 500.0 0.654 0.930 0.688 0.000 0.000 0.000 3/12960 510.0 0.641 0.912 0.674 0.000 0.000 0.000 3/12960 520.0 0.629 0.895 0.661 0.000 0.000 0.000 3/12960 530.0 0.617 0.878 0.649 0.000 0.000 0.000 3/12960 540.0 0.605 0.861 0.637 0.000 0.000 0.000 3/12960 550.0 0.594 0.846 0.625 0.000 0.000 0.000 3/12960 560.0 0.584 0.831 0.614 0.000 0.000 0.000 3/12960 570.0 0.573 0.816 0.603 0.000 0.000 0.000 3/12960 580.0 0.563 0.802 0.593 0.000 0.000 0.000 3/12960 590.0 0.554 0.788 0.583 0.000 0.000 0.000 3/12960 600.0 0.545 0.775 0.573 0.000 0.000 0.000 3/12960 610.0 0.536 0.763 0.564 0.000 0.000 0.000 3/12960 620.0 0.527 0.750 0.555 0.000 0.000 0.000 3/12960 630.0 0.519 0.738 0.546 0.000 0.000 0.000 3/12960 640.0 0.511 0.727 0.537 0.000 0.000 0.000 3/12960 650.0 0.503 0.716 0.529 0.000 0.000 0.000 3/12960 660.0 0.495 0.705 0.521 0.000 0.000 0.000 3/12960 670.0 0.488 0.694 0.513 0.000 0.000 0.000 3/12960 680.0 0.481 0.684 0.506 0.000 0.000 0.000 3/12960 690.0 0.474 0.674 0.498 0.000 0.000 0.000 3/12960 700.0 0.467 0.665 0.491 0.000 0.000 0.000 3/12960 710.0 0.460 0.655 0.484 0.000 0.000 0.000 3/12960 720.0 0.454 0.646 0.478 0.000 0.000 0.000 3/12960 730.0 0.448 0.637 0.471 0.000 0.000 0.000 3/12960 740.0 0.442 0.629 0.465 0.000 0.000 0.000 3/12960 750.0 0.436 0.620 0.458 0.000 0.000 0.000 3/12960 760.0 0.430 0.612 0.452 0.000 0.000 0.000 3/12960 770.0 0.424 0.604 0.447 0.000 0.000 0.000 3/12960 780.0 0.419 0.597 0.441 0.000 0.000 0.000 3/12960 790.0 0.414 0.589 0.435 0.000 0.000 0.000 3/12960 800.0 0.409 0.582 0.430 0.000 0.000 0.000 3/12960 810.0 0.403 0.575 0.425 0.000 0.000 0.000 3/12960 820.0 0.399 0.568 0.419 0.000 0.000 0.000 3/12960 830.0 0.394 0.561 0.414 0.000 0.000 0.000 3/12960 840.0 0.389 0.554 0.409 0.000 0.000 0.000 3/12960 850.0 0.385 0.548 0.405 0.000 0.000 0.000 3/12960 860.0 0.380 0.541 0.400 0.000 0.000 0.000 3/12960 870.0 0.376 0.535 0.395 0.000 0.000 0.000 3/12960 880.0 0.371 0.529 0.391 0.000 0.000 0.000 3/12960 890.0 0.367 0.523 0.386 0.000 0.000 0.000 3/12960 900.0 0.363 0.517 0.382 0.000 0.000 0.000 3/12960 910.0 0.359 0.512 0.378 0.000 0.000 0.000 3/12960 920.0 0.355 0.506 0.374 0.000 0.000 0.000 3/12960 930.0 0.351 0.501 0.370 0.000 0.000 0.000 3/12960 940.0 0.348 0.495 0.366 0.000 0.000 0.000 3/12960 950.0 0.344 0.490 0.362 0.000 0.000 0.000 3/12960 960.0 0.341 0.485 0.358 0.000 0.000 0.000 3/12960 970.0 0.337 0.480 0.355 0.000 0.000 0.000 3/12960 980.0 0.334 0.475 0.351 0.000 0.000 0.000 3/12960 990.0 0.330 0.470 0.347 0.000 0.000 0.000 3/12960 1000.0 0.327 0.466 0.344 0.000 0.000 0.000 3/12960 Thermal conductivity related properties were written into "kappa-m6106.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 07:27:13]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|